(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C35H37ClFN3O5S — CID 125103754

About (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125103754) has the molecular formula C35H37ClFN3O5S and a molecular weight of 666.22 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• PubChem CID: 125103754
• Molecular Formula: C35H37ClFN3O5S
• Molecular Weight: 666.22 g/mol
• Exact Mass: 665.21
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H37ClFN3O5S/c1-4-25(2)38-35(42)32(21-26-13-7-5-8-14-26)39(23-27-15-11-12-18-30(27)37)34(41)24-40(31-22-28(36)19-20-33(31)45-3)46(43,44)29-16-9-6-10-17-29/h5-20,22,25,32H,4,21,23-24H2,1-3H3,(H,38,42)/t25-,32-/m0/s1
• InChIKey: JNIOYBJUCUHMNY-UKJJDJLKSA-N
• XLogP: 6.24
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.22
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125103754) is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

The InChIKey is JNIOYBJUCUHMNY-UKJJDJLKSA-N. The full InChI is InChI=1S/C35H37ClFN3O5S/c1-4-25(2)38-35(42)32(21-26-13-7-5-8-14-26)39(23-27-15-11-12-18-30(27)37)34(41)24-40(31-22-28(36)19-20-33(31)45-3)46(43,44)29-16-9-6-10-17-29/h5-20,22,25,32H,4,21,23-24H2,1-3H3,(H,38,42)/t25-,32-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 666.22 g/mol, XLogP of 6.24, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125103754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).