(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide

C23H19Cl2F3N2O4S — CID 94860925

About (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide (PubChem CID 94860925) has the molecular formula C23H19Cl2F3N2O4S and a molecular weight of 547.38 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide
• PubChem CID: 94860925
• Molecular Formula: C23H19Cl2F3N2O4S
• Molecular Weight: 547.38 g/mol
• Exact Mass: 546.04
• IUPAC Name: (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide
• SMILES: COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H19Cl2F3N2O4S/c1-34-21-10-8-16(13-18(21)25)35(32,33)30-20(11-14-5-3-2-4-6-14)22(31)29-19-9-7-15(24)12-17(19)23(26,27)28/h2-10,12-13,20,30H,11H2,1H3,(H,29,31)/t20-/m0/s1
• InChIKey: FYPWRJIYPNRZLF-FQEVSTJZSA-N
• XLogP: 5.55
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.38
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide (CID 94860925) is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl.

What is the InChIKey of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide?

The InChIKey is FYPWRJIYPNRZLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19Cl2F3N2O4S/c1-34-21-10-8-16(13-18(21)25)35(32,33)30-20(11-14-5-3-2-4-6-14)22(31)29-19-9-7-15(24)12-17(19)23(26,27)28/h2-10,12-13,20,30H,11H2,1H3,(H,29,31)/t20-/m0/s1.

What are the key properties of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide?

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide has a molecular weight of 547.38 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide is sourced from PubChem (CID 94860925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).