(3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid

C23H22ClF2NO6S — CID 174096161

About (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid

(3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174096161) has the molecular formula C23H22ClF2NO6S and a molecular weight of 513.95 g/mol. Its IUPAC name is (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174096161
• Molecular Formula: C23H22ClF2NO6S
• Molecular Weight: 513.95 g/mol
• Exact Mass: 513.08
• IUPAC Name: (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C[C@H]1CC2C[C@@H](S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)C[C@H]1[C@@]2(O)C(=O)O
• InChI: InChI=1S/C23H22ClF2NO6S/c1-11-6-13-8-15(10-16(11)23(13,31)22(29)30)34(32,33)20-7-12(2-4-17(20)24)21(28)27-14-3-5-18(25)19(26)9-14/h2-5,7,9,11,13,15-16,31H,6,8,10H2,1H3,(H,27,28)(H,29,30)/t11-,13?,15+,16+,23+/m0/s1
• InChIKey: BALAISXQXNPBLW-OEEIFXLLSA-N
• XLogP: 3.89
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.95
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid (CID 174096161) is (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid is C[C@H]1CC2C[C@@H](S(=O)(=O)c3cc(C(=O)Nc4ccc(F)c(F)c4)ccc3Cl)C[C@H]1[C@@]2(O)C(=O)O.

What is the InChIKey of (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is BALAISXQXNPBLW-OEEIFXLLSA-N. The full InChI is InChI=1S/C23H22ClF2NO6S/c1-11-6-13-8-15(10-16(11)23(13,31)22(29)30)34(32,33)20-7-12(2-4-17(20)24)21(28)27-14-3-5-18(25)19(26)9-14/h2-5,7,9,11,13,15-16,31H,6,8,10H2,1H3,(H,27,28)(H,29,30)/t11-,13?,15+,16+,23+/m0/s1.

What are the key properties of (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid?

(3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 513.95 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S,8R)-3-[2-chloro-5-[(3,4-difluorophenyl)carbamoyl]phenyl]sulfonyl-8-hydroxy-6-methylbicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174096161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).