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

C30H26ClF2N3O6S — CID 142538173

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

4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (PubChem CID 142538173) has the molecular formula C30H26ClF2N3O6S and a molecular weight of 630.07 g/mol. Its IUPAC name is 4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• PubChem CID: 142538173
• Molecular Formula: C30H26ClF2N3O6S
• Molecular Weight: 630.07 g/mol
• Exact Mass: 629.12
• IUPAC Name: 4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide
• SMILES: O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCC(C2)C3(O)C(O)c2cc(-c3cccnc3)on2)c1
• InChI: InChI=1S/C30H26ClF2N3O6S/c31-22-7-3-16(29(38)35-20-6-8-23(32)24(33)13-20)10-27(22)43(40,41)21-11-18-4-5-19(12-21)30(18,39)28(37)25-14-26(42-36-25)17-2-1-9-34-15-17/h1-3,6-10,13-15,18-19,21,28,37,39H,4-5,11-12H2,(H,35,38)
• InChIKey: FSGFFJMSRXCDOI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.07
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide (CID 142538173) is 4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide.

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

The canonical SMILES for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2CC3CCC(C2)C3(O)C(O)c2cc(-c3cccnc3)on2)c1.

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

The InChIKey is FSGFFJMSRXCDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N3O6S/c31-22-7-3-16(29(38)35-20-6-8-23(32)24(33)13-20)10-27(22)43(40,41)21-11-18-4-5-19(12-21)30(18,39)28(37)25-14-26(42-36-25)17-2-1-9-34-15-17/h1-3,6-10,13-15,18-19,21,28,37,39H,4-5,11-12H2,(H,35,38).

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

4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide has a molecular weight of 630.07 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(3,4-difluorophenyl)-3-[[8-hydroxy-8-[hydroxy-(5-pyridin-3-yl-1,2-oxazol-3-yl)methyl]-3-bicyclo[3.2.1]octanyl]sulfonyl]benzamide is sourced from PubChem (CID 142538173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).