3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine

C108H135Cl3F12N24O12S3 — CID 157108525

About 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine

3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine (PubChem CID 157108525) has the molecular formula C108H135Cl3F12N24O12S3 and a molecular weight of 2391.96 g/mol. Its IUPAC name is 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine
• PubChem CID: 157108525
• Molecular Formula: C108H135Cl3F12N24O12S3
• Molecular Weight: 2391.96 g/mol
• Exact Mass: 2388.87
• IUPAC Name: 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine
• SMILES: CC(C)(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)c1.CC(C)(C)NS(=O)(=O)c1cccc(N)c1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.FC(F)(F)c1cnc(Cl)nc1Cl
• InChI: InChI=1S/C31H39F3N6O4S.C27H33F3N6O2S.C20H23ClF3N5O2.C15H23N3O2.C10H16N2O2S.C5HCl2F3N2/c1-29(2,3)38-45(42,43)24-9-7-8-21(18-24)19-26-25(31(32,33)34)20-35-27(37-26)36-22-10-12-23(13-11-22)39-14-16-40(17-15-39)28(41)44-30(4,5)6;1-26(2,3)34-39(37,38)22-7-5-6-19(16-22)17-24-23(27(28,29)30)18-31-25(33-24)32-20-8-10-21(11-9-20)36-14-12-35(4)13-15-36;1-19(2,3)31-18(30)29-10-8-28(9-11-29)14-6-4-13(5-7-14)26-17-25-12-15(16(21)27-17)20(22,23)24;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9;6-3-2(5(8,9)10)1-11-4(7)12-3/h7-13,18,20,38H,14-17,19H2,1-6H3,(H,35,36,37);5-11,16,18,34H,12-15,17H2,1-4H3,(H,31,32,33);4-7,12H,8-11H2,1-3H3,(H,25,26,27);4-7H,8-11,16H2,1-3H3;4-7,12H,11H2,1-3H3;1H
• InChIKey: AGORWGOAIVJIEF-UHFFFAOYSA-N
• XLogP: 22.05
• TPSA: 434.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2391.96
LogP ≤ 5	22.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine?

The IUPAC name of 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine (CID 157108525) is 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine.

What is the SMILES notation for 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine?

The canonical SMILES for 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine is CC(C)(C)NS(=O)(=O)c1cccc(Cc2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)c1.CC(C)(C)NS(=O)(=O)c1cccc(N)c1.CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2)CC1.FC(F)(F)c1cnc(Cl)nc1Cl.

What is the InChIKey of 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine?

The InChIKey is AGORWGOAIVJIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3N6O4S.C27H33F3N6O2S.C20H23ClF3N5O2.C15H23N3O2.C10H16N2O2S.C5HCl2F3N2/c1-29(2,3)38-45(42,43)24-9-7-8-21(18-24)19-26-25(31(32,33)34)20-35-27(37-26)36-22-10-12-23(13-11-22)39-14-16-40(17-15-39)28(41)44-30(4,5)6;1-26(2,3)34-39(37,38)22-7-5-6-19(16-22)17-24-23(27(28,29)30)18-31-25(33-24)32-20-8-10-21(11-9-20)36-14-12-35(4)13-15-36;1-19(2,3)31-18(30)29-10-8-28(9-11-29)14-6-4-13(5-7-14)26-17-25-12-15(16(21)27-17)20(22,23)24;1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;1-10(2,3)12-15(13,14)9-6-4-5-8(11)7-9;6-3-2(5(8,9)10)1-11-4(7)12-3/h7-13,18,20,38H,14-17,19H2,1-6H3,(H,35,36,37);5-11,16,18,34H,12-15,17H2,1-4H3,(H,31,32,33);4-7,12H,8-11H2,1-3H3,(H,25,26,27);4-7H,8-11,16H2,1-3H3;4-7,12H,11H2,1-3H3;1H.

What are the key properties of 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine?

3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine has a molecular weight of 2391.96 g/mol, XLogP of 22.05, 20 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-[[3-(tert-butylsulfamoyl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 157108525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).