N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

C32H29N5O5S2 — CID 118523966

About N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide

N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (PubChem CID 118523966) has the molecular formula C32H29N5O5S2 and a molecular weight of 627.75 g/mol. Its IUPAC name is N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
• PubChem CID: 118523966
• Molecular Formula: C32H29N5O5S2
• Molecular Weight: 627.75 g/mol
• Exact Mass: 627.16
• IUPAC Name: N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
• SMILES: COc1ccc(Cn2cc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(-c5cccc(NS(C)(=O)=O)c5)cc34)cn2)cc1
• InChI: InChI=1S/C32H29N5O5S2/c1-22-7-13-29(14-8-22)44(40,41)37-21-31(26-18-34-36(20-26)19-23-9-11-28(42-2)12-10-23)30-16-25(17-33-32(30)37)24-5-4-6-27(15-24)35-43(3,38)39/h4-18,20-21,35H,19H2,1-3H3
• InChIKey: GOWMOVYDILOZNZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 125.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.75
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide (CID 118523966) is N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is COc1ccc(Cn2cc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(-c5cccc(NS(C)(=O)=O)c5)cc34)cn2)cc1.

What is the InChIKey of N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?

The InChIKey is GOWMOVYDILOZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O5S2/c1-22-7-13-29(14-8-22)44(40,41)37-21-31(26-18-34-36(20-26)19-23-9-11-28(42-2)12-10-23)30-16-25(17-33-32(30)37)24-5-4-6-27(15-24)35-43(3,38)39/h4-18,20-21,35H,19H2,1-3H3.

What are the key properties of N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide?

N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide has a molecular weight of 627.75 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118523966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).