4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide

C112H90F6N15O23S5+ — CID 161026853

IUPAC4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C3CC3)c3c2C(=O)N(c2ccc[n+](O)c2)C3=O)cc1.COc1cccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)c1.Cc1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1.O=C1c2c(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc(C3CC3)c2C(=O)N1c1cccnc1.O=C1c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H25N3O5S.C23H16F3N3O5S.C21H14F3N3O4S.C21H17N3O5S.C21H17N3O4S/c1-26(2,3)17-8-10-19(11-9-17)35(33,34)27-21-13-12-20(16-6-7-16)22-23(21)25(31)29(24(22)30)18-5-4-14-28(32)15-18;24-23(25,26)34-15-5-7-16(8-6-15)35(32,33)28-18-10-9-17(13-3-4-13)19-20(18)22(31)29(21(19)30)14-2-1-11-27-12-14;22-21(23,24)15-7-1-2-9-17(15)32(30,31)26-16-8-3-6-14-18(16)20(29)27(19(14)28)12-13-5-4-10-25-11-13;1-29-15-6-2-7-16(11-15)30(27,28)23-18-9-3-8-17-19(18)21(26)24(20(17)25)13-14-5-4-10-22-12-14;1-14-7-9-16(10-8-14)29(27,28)23-18-6-2-5-17-19(18)21(26)24(20(17)25)13-15-4-3-11-22-12-15/h4-5,8-16H,6-7H2,1-3H3,(H-,27,31,32);1-2,5-13,28H,3-4H2;1-11,26H,12H2;2-12,23H,13H2,1H3;2-12,23H,13H2,1H3/p+1
InChIKeyDNNOEQFOXXBLOK-UHFFFAOYSA-O
MW2288.36 g/mol
LogP17.82
Rot. Bonds27

About 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide

4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 161026853) has the molecular formula C112H90F6N15O23S5+ and a molecular weight of 2288.36 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID161026853
Molecular FormulaC112H90F6N15O23S5+
Molecular Weight2288.36 g/mol
Exact Mass2286.48
IUPAC Name4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C3CC3)c3c2C(=O)N(c2ccc[n+](O)c2)C3=O)cc1.COc1cccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)c1.Cc1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1.O=C1c2c(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc(C3CC3)c2C(=O)N1c1cccnc1.O=C1c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2C(=O)N1Cc1cccnc1
InChIInChI=1S/C26H25N3O5S.C23H16F3N3O5S.C21H14F3N3O4S.C21H17N3O5S.C21H17N3O4S/c1-26(2,3)17-8-10-19(11-9-17)35(33,34)27-21-13-12-20(16-6-7-16)22-23(21)25(31)29(24(22)30)18-5-4-14-28(32)15-18;24-23(25,26)34-15-5-7-16(8-6-15)35(32,33)28-18-10-9-17(13-3-4-13)19-20(18)22(31)29(21(19)30)14-2-1-11-27-12-14;22-21(23,24)15-7-1-2-9-17(15)32(30,31)26-16-8-3-6-14-18(16)20(29)27(19(14)28)12-13-5-4-10-25-11-13;1-29-15-6-2-7-16(11-15)30(27,28)23-18-9-3-8-17-19(18)21(26)24(20(17)25)13-14-5-4-10-22-12-14;1-14-7-9-16(10-8-14)29(27,28)23-18-6-2-5-17-19(18)21(26)24(20(17)25)13-15-4-3-11-22-12-15/h4-5,8-16H,6-7H2,1-3H3,(H-,27,31,32);1-2,5-13,28H,3-4H2;1-11,26H,12H2;2-12,23H,13H2,1H3;2-12,23H,13H2,1H3/p+1
InChIKeyDNNOEQFOXXBLOK-UHFFFAOYSA-O
XLogP17.82
TPSA511.88 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms161
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002288.36
LogP ≤ 517.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 161026853) is 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C3CC3)c3c2C(=O)N(c2ccc[n+](O)c2)C3=O)cc1.COc1cccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)c1.Cc1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1.O=C1c2c(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc(C3CC3)c2C(=O)N1c1cccnc1.O=C1c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2C(=O)N1Cc1cccnc1.
What is the InChIKey of 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DNNOEQFOXXBLOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25N3O5S.C23H16F3N3O5S.C21H14F3N3O4S.C21H17N3O5S.C21H17N3O4S/c1-26(2,3)17-8-10-19(11-9-17)35(33,34)27-21-13-12-20(16-6-7-16)22-23(21)25(31)29(24(22)30)18-5-4-14-28(32)15-18;24-23(25,26)34-15-5-7-16(8-6-15)35(32,33)28-18-10-9-17(13-3-4-13)19-20(18)22(31)29(21(19)30)14-2-1-11-27-12-14;22-21(23,24)15-7-1-2-9-17(15)32(30,31)26-16-8-3-6-14-18(16)20(29)27(19(14)28)12-13-5-4-10-25-11-13;1-29-15-6-2-7-16(11-15)30(27,28)23-18-9-3-8-17-19(18)21(26)24(20(17)25)13-14-5-4-10-22-12-14;1-14-7-9-16(10-8-14)29(27,28)23-18-6-2-5-17-19(18)21(26)24(20(17)25)13-15-4-3-11-22-12-15/h4-5,8-16H,6-7H2,1-3H3,(H-,27,31,32);1-2,5-13,28H,3-4H2;1-11,26H,12H2;2-12,23H,13H2,1H3;2-12,23H,13H2,1H3/p+1.
What are the key properties of 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide?
4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 2288.36 g/mol, XLogP of 17.82, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 161026853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).