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

C28H30ClF2N3O4S — CID 125100767

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125100767) has the molecular formula C28H30ClF2N3O4S and a molecular weight of 578.08 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• PubChem CID: 125100767
• Molecular Formula: C28H30ClF2N3O4S
• Molecular Weight: 578.08 g/mol
• Exact Mass: 577.16
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H30ClF2N3O4S/c1-4-19(2)32-28(36)20(3)33(17-21-10-12-22(30)13-11-21)27(35)18-34(23-14-15-26(31)25(29)16-23)39(37,38)24-8-6-5-7-9-24/h5-16,19-20H,4,17-18H2,1-3H3,(H,32,36)/t19-,20+/m1/s1
• InChIKey: UXMGLDSREIPJGZ-UXHICEINSA-N
• XLogP: 5.15
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.08
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125100767) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.

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

The InChIKey is UXMGLDSREIPJGZ-UXHICEINSA-N. The full InChI is InChI=1S/C28H30ClF2N3O4S/c1-4-19(2)32-28(36)20(3)33(17-21-10-12-22(30)13-11-21)27(35)18-34(23-14-15-26(31)25(29)16-23)39(37,38)24-8-6-5-7-9-24/h5-16,19-20H,4,17-18H2,1-3H3,(H,32,36)/t19-,20+/m1/s1.

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

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 578.08 g/mol, XLogP of 5.15, 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)-3-chloro-4-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125100767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).