N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide

C29H35F2N3O5S — CID 57487473

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide (PubChem CID 57487473) has the molecular formula C29H35F2N3O5S and a molecular weight of 575.68 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
• PubChem CID: 57487473
• Molecular Formula: C29H35F2N3O5S
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.23
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(CCO)S(C)(=O)=O)c2)c1
• InChI: InChI=1S/C29H35F2N3O5S/c1-3-20-6-4-7-21(12-20)18-32-19-28(36)27(15-22-13-24(30)17-25(31)14-22)33-29(37)23-8-5-9-26(16-23)34(10-11-35)40(2,38)39/h4-9,12-14,16-17,27-28,32,35-36H,3,10-11,15,18-19H2,1-2H3,(H,33,37)/t27-,28-/m0/s1
• InChIKey: VUZXJNLILMVZQY-NSOVKSMOSA-N
• XLogP: 2.78
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide (CID 57487473) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide.

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

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(CCO)S(C)(=O)=O)c2)c1.

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

The InChIKey is VUZXJNLILMVZQY-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H35F2N3O5S/c1-3-20-6-4-7-21(12-20)18-32-19-28(36)27(15-22-13-24(30)17-25(31)14-22)33-29(37)23-8-5-9-26(16-23)34(10-11-35)40(2,38)39/h4-9,12-14,16-17,27-28,32,35-36H,3,10-11,15,18-19H2,1-2H3,(H,33,37)/t27-,28-/m0/s1.

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

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide has a molecular weight of 575.68 g/mol, XLogP of 2.78, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 57487473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).