2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C28H31Cl2N3O3S — CID 43893386

About 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43893386) has the molecular formula C28H31Cl2N3O3S and a molecular weight of 560.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
• PubChem CID: 43893386
• Molecular Formula: C28H31Cl2N3O3S
• Molecular Weight: 560.55 g/mol
• Exact Mass: 559.15
• IUPAC Name: 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
• SMILES: CC1CCCN(c2ccc(C(C)NC(=O)CN(c3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)C1
• InChI: InChI=1S/C28H31Cl2N3O3S/c1-20-7-6-16-32(18-20)24-13-10-22(11-14-24)21(2)31-28(34)19-33(27-15-12-23(29)17-26(27)30)37(35,36)25-8-4-3-5-9-25/h3-5,8-15,17,20-21H,6-7,16,18-19H2,1-2H3,(H,31,34)
• InChIKey: QWDOGCNMCWZJNK-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43893386) is 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is CC1CCCN(c2ccc(C(C)NC(=O)CN(c3ccc(Cl)cc3Cl)S(=O)(=O)c3ccccc3)cc2)C1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The InChIKey is QWDOGCNMCWZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3S/c1-20-7-6-16-32(18-20)24-13-10-22(11-14-24)21(2)31-28(34)19-33(27-15-12-23(29)17-26(27)30)37(35,36)25-8-4-3-5-9-25/h3-5,8-15,17,20-21H,6-7,16,18-19H2,1-2H3,(H,31,34).

What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 560.55 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43893386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).