6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C29H35N3O5S — CID 158874974

About 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 158874974) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 158874974
• Molecular Formula: C29H35N3O5S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.23
• IUPAC Name: 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cccc(-c2ccc(C(=O)NS(=O)(=O)C3=CC=CCC3=O)c(N3C[C@@H](C)CC3(C)C)n2)c1
• InChI: InChI=1S/C29H35N3O5S/c1-19(2)18-37-22-10-8-9-21(15-22)24-14-13-23(27(30-24)32-17-20(3)16-29(32,4)5)28(34)31-38(35,36)26-12-7-6-11-25(26)33/h6-10,12-15,19-20H,11,16-18H2,1-5H3,(H,31,34)/t20-/m0/s1
• InChIKey: JCHYMMNVNNVZFV-FQEVSTJZSA-N
• XLogP: 4.88
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 158874974) is 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cccc(-c2ccc(C(=O)NS(=O)(=O)C3=CC=CCC3=O)c(N3C[C@@H](C)CC3(C)C)n2)c1.

What is the InChIKey of 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is JCHYMMNVNNVZFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-19(2)18-37-22-10-8-9-21(15-22)24-14-13-23(27(30-24)32-17-20(3)16-29(32,4)5)28(34)31-38(35,36)26-12-7-6-11-25(26)33/h6-10,12-15,19-20H,11,16-18H2,1-5H3,(H,31,34)/t20-/m0/s1.

What are the key properties of 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 158874974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).