3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide

C28H32F2N2O4S — CID 57487450

About 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide

3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide (PubChem CID 57487450) has the molecular formula C28H32F2N2O4S and a molecular weight of 530.64 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
• PubChem CID: 57487450
• Molecular Formula: C28H32F2N2O4S
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C28H32F2N2O4S/c1-2-20-7-6-8-21(13-20)18-31-19-27(33)26(16-22-14-23(29)17-24(30)15-22)32-28(34)11-12-37(35,36)25-9-4-3-5-10-25/h3-10,13-15,17,26-27,31,33H,2,11-12,16,18-19H2,1H3,(H,32,34)/t26-,27-/m0/s1
• InChIKey: BZEGMCCDHWQTGH-SVBPBHIXSA-N
• XLogP: 3.57
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide?

The IUPAC name of 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide (CID 57487450) is 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide.

What is the SMILES notation for 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide?

The canonical SMILES for 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)CCS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide?

The InChIKey is BZEGMCCDHWQTGH-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H32F2N2O4S/c1-2-20-7-6-8-21(13-20)18-31-19-27(33)26(16-22-14-23(29)17-24(30)15-22)32-28(34)11-12-37(35,36)25-9-4-3-5-10-25/h3-10,13-15,17,26-27,31,33H,2,11-12,16,18-19H2,1H3,(H,32,34)/t26-,27-/m0/s1.

What are the key properties of 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide?

3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide has a molecular weight of 530.64 g/mol, XLogP of 3.57, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide is sourced from PubChem (CID 57487450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).