4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

C29H25ClF2N4O4S — CID 130397636

About 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide

4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 130397636) has the molecular formula C29H25ClF2N4O4S and a molecular weight of 599.06 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• PubChem CID: 130397636
• Molecular Formula: C29H25ClF2N4O4S
• Molecular Weight: 599.06 g/mol
• Exact Mass: 598.13
• IUPAC Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@@H](C2)C3(O)c2nccn2-c2ccncc2)c1
• InChI: InChI=1S/C29H25ClF2N4O4S/c30-23-5-1-17(27(37)35-20-4-6-24(31)25(32)16-20)13-26(23)41(39,40)22-14-18-2-3-19(15-22)29(18,38)28-34-11-12-36(28)21-7-9-33-10-8-21/h1,4-13,16,18-19,22,38H,2-3,14-15H2,(H,35,37)/t18-,19?,22?,29?/m0/s1
• InChIKey: JUAUDYWBLKVMHB-MUVCPAOWSA-N
• XLogP: 5.30
• TPSA: 114.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.06
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 130397636) is 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

What is the SMILES notation for 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CC[C@@H](C2)C3(O)c2nccn2-c2ccncc2)c1.

What is the InChIKey of 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

The InChIKey is JUAUDYWBLKVMHB-MUVCPAOWSA-N. The full InChI is InChI=1S/C29H25ClF2N4O4S/c30-23-5-1-17(27(37)35-20-4-6-24(31)25(32)16-20)13-26(23)41(39,40)22-14-18-2-3-19(15-22)29(18,38)28-34-11-12-36(28)21-7-9-33-10-8-21/h1,4-13,16,18-19,22,38H,2-3,14-15H2,(H,35,37)/t18-,19?,22?,29?/m0/s1.

What are the key properties of 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide?

4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 599.06 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,4-difluorophenyl)-3-[[(5S)-8-hydroxy-8-(1-pyridin-4-ylimidazol-2-yl)-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 130397636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).