sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate

C131H150Cl6F4N21NaO16S4 — CID 159210942

About sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate

sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate (PubChem CID 159210942) has the molecular formula C131H150Cl6F4N21NaO16S4 and a molecular weight of 2714.74 g/mol. Its IUPAC name is sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate.

Molecular Properties

• Compound Name: sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate
• PubChem CID: 159210942
• Molecular Formula: C131H150Cl6F4N21NaO16S4
• Molecular Weight: 2714.74 g/mol
• Exact Mass: 2709.84
• IUPAC Name: sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate
• SMILES: C=CC(=O)N1CCN(C2=NS(=O)(=O)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.CC(C)c1ccccc1N.CC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)=NS1(=O)=O.CC(C)c1ccccc1NS(=O)(=O)N=C(c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)c1ccccc1NS(=O)(=O)[O-].[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[Na+]
• InChI: InChI=1S/C31H36Cl2FN5O4S.C31H35ClFN5O4S.C29H29ClFN5O3S.C22H25Cl2FN4O2.C9H13NO3S.C9H13N.Na/c1-19(2)21-11-8-10-14-26(21)36-44(41,42)37-29(39-16-15-38(18-20(39)3)30(40)43-31(4,5)6)23-17-24(32)27(35-28(23)33)22-12-7-9-13-25(22)34;1-19(2)21-11-8-10-14-26(21)38-28-23(17-24(32)27(34-28)22-12-7-9-13-25(22)33)29(35-43(38,40)41)37-16-15-36(18-20(37)3)30(39)42-31(4,5)6;1-5-26(37)34-14-15-35(19(4)17-34)29-22-16-23(30)27(21-11-6-8-12-24(21)31)32-28(22)36(40(38,39)33-29)25-13-9-7-10-20(25)18(2)3;1-13-12-28(21(30)31-22(2,3)4)9-10-29(13)20(26)15-11-16(23)18(27-19(15)24)14-7-5-6-8-17(14)25;1-7(2)8-5-3-4-6-9(8)10-14(11,12)13;1-7(2)8-5-3-4-6-9(8)10;/h7-14,17,19-20,36H,15-16,18H2,1-6H3;7-14,17,19-20H,15-16,18H2,1-6H3;5-13,16,18-19H,1,14-15,17H2,2-4H3;5-8,11,13,26H,9-10,12H2,1-4H3;3-7,10H,1-2H3,(H,11,12,13);3-7H,10H2,1-2H3;/q;;;;;;+1/p-1/b;;;26-20-;;;/t2*20-;19-;13-;;;/m0000.../s1
• InChIKey: KQMGVWVGZCBDIH-DLVPRKEKSA-M
• XLogP: 26.18
• TPSA: 450.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2714.74
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate?

The IUPAC name of sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate (CID 159210942) is sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate.

What is the SMILES notation for sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate?

The canonical SMILES for sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate is C=CC(=O)N1CCN(C2=NS(=O)(=O)N(c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)[C@@H](C)C1.CC(C)c1ccccc1N.CC(C)c1ccccc1N1c2nc(-c3ccccc3F)c(Cl)cc2C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)=NS1(=O)=O.CC(C)c1ccccc1NS(=O)(=O)N=C(c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(C)c1ccccc1NS(=O)(=O)[O-].[H]/N=C(/c1cc(Cl)c(-c2ccccc2F)nc1Cl)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[Na+].

What is the InChIKey of sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate?

The InChIKey is KQMGVWVGZCBDIH-DLVPRKEKSA-M. The full InChI is InChI=1S/C31H36Cl2FN5O4S.C31H35ClFN5O4S.C29H29ClFN5O3S.C22H25Cl2FN4O2.C9H13NO3S.C9H13N.Na/c1-19(2)21-11-8-10-14-26(21)36-44(41,42)37-29(39-16-15-38(18-20(39)3)30(40)43-31(4,5)6)23-17-24(32)27(35-28(23)33)22-12-7-9-13-25(22)34;1-19(2)21-11-8-10-14-26(21)38-28-23(17-24(32)27(34-28)22-12-7-9-13-25(22)33)29(35-43(38,40)41)37-16-15-36(18-20(37)3)30(39)42-31(4,5)6;1-5-26(37)34-14-15-35(19(4)17-34)29-22-16-23(30)27(21-11-6-8-12-24(21)31)32-28(22)36(40(38,39)33-29)25-13-9-7-10-20(25)18(2)3;1-13-12-28(21(30)31-22(2,3)4)9-10-29(13)20(26)15-11-16(23)18(27-19(15)24)14-7-5-6-8-17(14)25;1-7(2)8-5-3-4-6-9(8)10-14(11,12)13;1-7(2)8-5-3-4-6-9(8)10;/h7-14,17,19-20,36H,15-16,18H2,1-6H3;7-14,17,19-20H,15-16,18H2,1-6H3;5-13,16,18-19H,1,14-15,17H2,2-4H3;5-8,11,13,26H,9-10,12H2,1-4H3;3-7,10H,1-2H3,(H,11,12,13);3-7H,10H2,1-2H3;/q;;;;;;+1/p-1/b;;;26-20-;;;/t2*20-;19-;13-;;;/m0000.../s1.

What are the key properties of sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate?

sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate has a molecular weight of 2714.74 g/mol, XLogP of 26.18, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[2,5-dichloro-6-(2-fluorophenyl)pyridine-3-carboximidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[C-[2,5-dichloro-6-(2-fluorophenyl)-3-pyridinyl]-N-[(2-propan-2-ylphenyl)sulfamoyl]carbonimidoyl]-3-methylpiperazine-1-carboxylate;1-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2,2-dioxo-1-(2-propan-2-ylphenyl)pyrido[2,3-c][1,2,6]thiadiazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2-propan-2-ylaniline;N-(2-propan-2-ylphenyl)sulfamate is sourced from PubChem (CID 159210942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).