2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide

C₂₇H₂₉Cl₂N₃O₅S — CID 132692621

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132692621) has the molecular formula C₂₇H₂₉Cl₂N₃O₅S and a molecular weight of 578.52 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
• PubChem CID: 132692621
• Molecular Formula: C₂₇H₂₉Cl₂N₃O₅S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.12
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
• SMILES: CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H29Cl2N3O5S/c1-4-24(27(34)30-2)31(17-19-10-12-20(28)13-11-19)26(33)18-32(21-14-15-25(37-3)23(29)16-21)38(35,36)22-8-6-5-7-9-22/h5-16,24H,4,17-18H2,1-3H3,(H,30,34)
• InChIKey: JGYGNLAOUGESHF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide (CID 132692621) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

The InChIKey is JGYGNLAOUGESHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c1-4-24(27(34)30-2)31(17-19-10-12-20(28)13-11-19)26(33)18-32(21-14-15-25(37-3)23(29)16-21)38(35,36)22-8-6-5-7-9-22/h5-16,24H,4,17-18H2,1-3H3,(H,30,34).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide?

2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 578.52 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132692621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132692621 — identifiers, structure, computed properties (public domain)

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