(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

C30H36ClN3O6S — CID 100605304

About (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100605304) has the molecular formula C30H36ClN3O6S and a molecular weight of 602.15 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 100605304
• Molecular Formula: C30H36ClN3O6S
• Molecular Weight: 602.15 g/mol
• Exact Mass: 601.20
• IUPAC Name: (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H36ClN3O6S/c1-5-17-32-30(36)26(6-2)33(20-22-11-10-12-24(18-22)39-3)29(35)21-34(27-19-23(31)15-16-28(27)40-4)41(37,38)25-13-8-7-9-14-25/h7-16,18-19,26H,5-6,17,20-21H2,1-4H3,(H,32,36)/t26-/m0/s1
• InChIKey: YMBFEMQKGHGZLC-SANMLTNESA-N
• XLogP: 4.89
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.15
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 100605304) is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)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]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is YMBFEMQKGHGZLC-SANMLTNESA-N. The full InChI is InChI=1S/C30H36ClN3O6S/c1-5-17-32-30(36)26(6-2)33(20-22-11-10-12-24(18-22)39-3)29(35)21-34(27-19-23(31)15-16-28(27)40-4)41(37,38)25-13-8-7-9-14-25/h7-16,18-19,26H,5-6,17,20-21H2,1-4H3,(H,32,36)/t26-/m0/s1.

What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide?

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 602.15 g/mol, XLogP of 4.89, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100605304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).