N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide

C38H40N4O4S — CID 58790536

About N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide

N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 58790536) has the molecular formula C38H40N4O4S and a molecular weight of 648.83 g/mol. Its IUPAC name is N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide
• PubChem CID: 58790536
• Molecular Formula: C38H40N4O4S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.28
• IUPAC Name: N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide
• SMILES: COCCN(CCOC)Cc1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccc(C)cc5)cc4c3c2-c2ccccc2)cc1
• InChI: InChI=1S/C38H40N4O4S/c1-27-10-17-32(18-11-27)47(43,44)41(2)31-16-19-35-33(24-31)37-36(30-8-6-5-7-9-30)34(25-39-38(37)40-35)29-14-12-28(13-15-29)26-42(20-22-45-3)21-23-46-4/h5-19,24-25H,20-23,26H2,1-4H3,(H,39,40)
• InChIKey: ZYGUXPOVOVKCMP-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide?

The IUPAC name of N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide (CID 58790536) is N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide.

What is the SMILES notation for N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide?

The canonical SMILES for N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide is COCCN(CCOC)Cc1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5ccc(C)cc5)cc4c3c2-c2ccccc2)cc1.

What is the InChIKey of N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide?

The InChIKey is ZYGUXPOVOVKCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O4S/c1-27-10-17-32(18-11-27)47(43,44)41(2)31-16-19-35-33(24-31)37-36(30-8-6-5-7-9-30)34(25-39-38(37)40-35)29-14-12-28(13-15-29)26-42(20-22-45-3)21-23-46-4/h5-19,24-25H,20-23,26H2,1-4H3,(H,39,40).

What are the key properties of N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide?

N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 648.83 g/mol, XLogP of 7.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 58790536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).