[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid

C24H22ClF2NO6S — CID 91169717

About [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid (PubChem CID 91169717) has the molecular formula C24H22ClF2NO6S and a molecular weight of 525.96 g/mol. Its IUPAC name is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid
• PubChem CID: 91169717
• Molecular Formula: C24H22ClF2NO6S
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.08
• IUPAC Name: [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid
• SMILES: O=C(O)N(CCc1ccc(S(=O)(=O)c2ccc(OC(F)F)cc2)cc1)C[C@H](O)c1cccc(Cl)c1
• InChI: InChI=1S/C24H22ClF2NO6S/c25-18-3-1-2-17(14-18)22(29)15-28(24(30)31)13-12-16-4-8-20(9-5-16)35(32,33)21-10-6-19(7-11-21)34-23(26)27/h1-11,14,22-23,29H,12-13,15H2,(H,30,31)/t22-/m0/s1
• InChIKey: XTBNDAOBWZZIBC-QFIPXVFZSA-N
• XLogP: 5.03
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid?

The IUPAC name of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid (CID 91169717) is [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid.

What is the SMILES notation for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid?

The canonical SMILES for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid is O=C(O)N(CCc1ccc(S(=O)(=O)c2ccc(OC(F)F)cc2)cc1)C[C@H](O)c1cccc(Cl)c1.

What is the InChIKey of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid?

The InChIKey is XTBNDAOBWZZIBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22ClF2NO6S/c25-18-3-1-2-17(14-18)22(29)15-28(24(30)31)13-12-16-4-8-20(9-5-16)35(32,33)21-10-6-19(7-11-21)34-23(26)27/h1-11,14,22-23,29H,12-13,15H2,(H,30,31)/t22-/m0/s1.

What are the key properties of [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid?

[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid has a molecular weight of 525.96 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[2-[4-[4-(difluoromethoxy)phenyl]sulfonylphenyl]ethyl]carbamic acid is sourced from PubChem (CID 91169717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).