N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

C32H41N7O5S3 — CID 172843439

About N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 172843439) has the molecular formula C32H41N7O5S3 and a molecular weight of 699.93 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
• PubChem CID: 172843439
• Molecular Formula: C32H41N7O5S3
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.23
• IUPAC Name: N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
• SMILES: NC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4s3)cc2)C1.NCc1ccc(S(=O)(=O)NC2CCC(N)CC2)cc1
• InChI: InChI=1S/C19H20N4O3S2.C13H21N3O2S/c20-15-6-8-23(12-15)28(25,26)16-3-1-13(2-4-16)10-22-19(24)17-9-14-5-7-21-11-18(14)27-17;14-9-10-1-7-13(8-2-10)19(17,18)16-12-5-3-11(15)4-6-12/h1-5,7,9,11,15H,6,8,10,12,20H2,(H,22,24);1-2,7-8,11-12,16H,3-6,9,14-15H2
• InChIKey: XCHURIFNWDDVKT-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 203.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 172843439) is N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is NC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4s3)cc2)C1.NCc1ccc(S(=O)(=O)NC2CCC(N)CC2)cc1.

What is the InChIKey of N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

The InChIKey is XCHURIFNWDDVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2.C13H21N3O2S/c20-15-6-8-23(12-15)28(25,26)16-3-1-13(2-4-16)10-22-19(24)17-9-14-5-7-21-11-18(14)27-17;14-9-10-1-7-13(8-2-10)19(17,18)16-12-5-3-11(15)4-6-12/h1-5,7,9,11,15H,6,8,10,12,20H2,(H,22,24);1-2,7-8,11-12,16H,3-6,9,14-15H2.

What are the key properties of N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?

N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 699.93 g/mol, XLogP of 2.64, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminocyclohexyl)-4-(aminomethyl)benzenesulfonamide;N-[[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 172843439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).