5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C39H46F2N4O5S — CID 68608912

About 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68608912) has the molecular formula C39H46F2N4O5S and a molecular weight of 720.88 g/mol. Its IUPAC name is 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68608912
• Molecular Formula: C39H46F2N4O5S
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.32
• IUPAC Name: 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1
• InChI: InChI=1S/C39H46F2N4O5S/c1-4-15-45(16-5-2)39(48)31-21-30(22-34(23-31)44-51(49,50)35-13-8-7-9-14-35)38(47)43-36(20-29-18-32(40)24-33(41)19-29)37(46)26-42-25-28-12-10-11-27(6-3)17-28/h7-14,17-19,21-24,36-37,42,44,46H,4-6,15-16,20,25-26H2,1-3H3,(H,43,47)/t36-,37+/m0/s1
• InChIKey: JWPXQULEBFKRGN-PQQNNWGCSA-N
• XLogP: 6.08
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68608912) is 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1.

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

The InChIKey is JWPXQULEBFKRGN-PQQNNWGCSA-N. The full InChI is InChI=1S/C39H46F2N4O5S/c1-4-15-45(16-5-2)39(48)31-21-30(22-34(23-31)44-51(49,50)35-13-8-7-9-14-35)38(47)43-36(20-29-18-32(40)24-33(41)19-29)37(46)26-42-25-28-12-10-11-27(6-3)17-28/h7-14,17-19,21-24,36-37,42,44,46H,4-6,15-16,20,25-26H2,1-3H3,(H,43,47)/t36-,37+/m0/s1.

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

5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 720.88 g/mol, XLogP of 6.08, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonamido)-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68608912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).