N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

C36H39N5O3S — CID 155777158

About N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 155777158) has the molecular formula C36H39N5O3S and a molecular weight of 621.81 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
• PubChem CID: 155777158
• Molecular Formula: C36H39N5O3S
• Molecular Weight: 621.81 g/mol
• Exact Mass: 621.28
• IUPAC Name: N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
• SMILES: CN[C@H]1CCCN(c2ccc(-c3cnc4c(c3)c(-c3ccc(C(=O)N(C)C)cc3)cn4S(=O)(=O)c3ccc(C)cc3)cc2C)C1
• InChI: InChI=1S/C36H39N5O3S/c1-24-8-15-31(16-9-24)45(43,44)41-23-33(26-10-12-27(13-11-26)36(42)39(4)5)32-20-29(21-38-35(32)41)28-14-17-34(25(2)19-28)40-18-6-7-30(22-40)37-3/h8-17,19-21,23,30,37H,6-7,18,22H2,1-5H3/t30-/m0/s1
• InChIKey: YRKBZDKFGAUMQO-PMERELPUSA-N
• XLogP: 6.11
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.81
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

The IUPAC name of N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 155777158) is N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

The canonical SMILES for N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is CN[C@H]1CCCN(c2ccc(-c3cnc4c(c3)c(-c3ccc(C(=O)N(C)C)cc3)cn4S(=O)(=O)c3ccc(C)cc3)cc2C)C1.

What is the InChIKey of N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

The InChIKey is YRKBZDKFGAUMQO-PMERELPUSA-N. The full InChI is InChI=1S/C36H39N5O3S/c1-24-8-15-31(16-9-24)45(43,44)41-23-33(26-10-12-27(13-11-26)36(42)39(4)5)32-20-29(21-38-35(32)41)28-14-17-34(25(2)19-28)40-18-6-7-30(22-40)37-3/h8-17,19-21,23,30,37H,6-7,18,22H2,1-5H3/t30-/m0/s1.

What are the key properties of N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?

N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 621.81 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[5-[3-methyl-4-[(3S)-3-(methylamino)piperidin-1-yl]phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 155777158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).