(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

C30H33ClF3N3O4S — CID 100517998

About (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 100517998) has the molecular formula C30H33ClF3N3O4S and a molecular weight of 624.13 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 100517998
• Molecular Formula: C30H33ClF3N3O4S
• Molecular Weight: 624.13 g/mol
• Exact Mass: 623.18
• IUPAC Name: (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C30H33ClF3N3O4S/c1-5-21(3)35-29(39)22(4)36(18-23-9-7-6-8-10-23)28(38)19-37(42(40,41)25-14-11-20(2)12-15-25)24-13-16-27(31)26(17-24)30(32,33)34/h6-17,21-22H,5,18-19H2,1-4H3,(H,35,39)/t21-,22+/m0/s1
• InChIKey: ZHDPCDLNOIYWQF-FCHUYYIVSA-N
• XLogP: 6.19
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.13
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 100517998) is (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is ZHDPCDLNOIYWQF-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H33ClF3N3O4S/c1-5-21(3)35-29(39)22(4)36(18-23-9-7-6-8-10-23)28(38)19-37(42(40,41)25-14-11-20(2)12-15-25)24-13-16-27(31)26(17-24)30(32,33)34/h6-17,21-22H,5,18-19H2,1-4H3,(H,35,39)/t21-,22+/m0/s1.

What are the key properties of (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 624.13 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 100517998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).