N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide

C26H31ClN8O2S3 — CID 66559578

About N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide

N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide (PubChem CID 66559578) has the molecular formula C26H31ClN8O2S3 and a molecular weight of 619.24 g/mol. Its IUPAC name is N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide
• PubChem CID: 66559578
• Molecular Formula: C26H31ClN8O2S3
• Molecular Weight: 619.24 g/mol
• Exact Mass: 618.14
• IUPAC Name: N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide
• SMILES: CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(Cl)c2)n1
• InChI: InChI=1S/C26H31ClN8O2S3/c1-2-3-11-28-24-32-25(29-15-19-17-39-23(31-19)22-10-6-13-38-22)34-26(33-24)35-12-5-8-20(35)16-30-40(36,37)21-9-4-7-18(27)14-21/h4,6-7,9-10,13-14,17,20,30H,2-3,5,8,11-12,15-16H2,1H3,(H2,28,29,32,33,34)/t20-/m1/s1
• InChIKey: FOBXXPHCATYEQV-HXUWFJFHSA-N
• XLogP: 5.48
• TPSA: 125.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.24
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide?

The IUPAC name of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide (CID 66559578) is N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide.

What is the SMILES notation for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide?

The canonical SMILES for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide is CCCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2cccc(Cl)c2)n1.

What is the InChIKey of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide?

The InChIKey is FOBXXPHCATYEQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31ClN8O2S3/c1-2-3-11-28-24-32-25(29-15-19-17-39-23(31-19)22-10-6-13-38-22)34-26(33-24)35-12-5-8-20(35)16-30-40(36,37)21-9-4-7-18(27)14-21/h4,6-7,9-10,13-14,17,20,30H,2-3,5,8,11-12,15-16H2,1H3,(H2,28,29,32,33,34)/t20-/m1/s1.

What are the key properties of N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide?

N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide has a molecular weight of 619.24 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R)-1-[4-(butylamino)-6-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 66559578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).