(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C29H30ClF4N3O4S — CID 125092737

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125092737) has the molecular formula C29H30ClF4N3O4S and a molecular weight of 628.09 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• PubChem CID: 125092737
• Molecular Formula: C29H30ClF4N3O4S
• Molecular Weight: 628.09 g/mol
• Exact Mass: 627.16
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H30ClF4N3O4S/c1-4-19(2)35-28(39)20(3)36(17-21-10-8-9-13-26(21)31)27(38)18-37(42(40,41)23-11-6-5-7-12-23)22-14-15-25(30)24(16-22)29(32,33)34/h5-16,19-20H,4,17-18H2,1-3H3,(H,35,39)/t19-,20-/m0/s1
• InChIKey: AULVSTSTRLRDHM-PMACEKPBSA-N
• XLogP: 6.03
• 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	628.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125092737) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

The InChIKey is AULVSTSTRLRDHM-PMACEKPBSA-N. The full InChI is InChI=1S/C29H30ClF4N3O4S/c1-4-19(2)35-28(39)20(3)36(17-21-10-8-9-13-26(21)31)27(38)18-37(42(40,41)23-11-6-5-7-12-23)22-14-15-25(30)24(16-22)29(32,33)34/h5-16,19-20H,4,17-18H2,1-3H3,(H,35,39)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 628.09 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125092737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).