N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

C29H32ClNO5S — CID 4168796

About N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide

N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (PubChem CID 4168796) has the molecular formula C29H32ClNO5S and a molecular weight of 542.10 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
• PubChem CID: 4168796
• Molecular Formula: C29H32ClNO5S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCC(C)C
• InChI: InChI=1S/C29H32ClNO5S/c1-20(2)16-17-36-27-14-8-23(19-28(27)35-5)9-15-29(32)31(26-18-21(3)6-7-22(26)4)37(33,34)25-12-10-24(30)11-13-25/h6-15,18-20H,16-17H2,1-5H3
• InChIKey: BIPDUDFBGUWESK-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The IUPAC name of N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide (CID 4168796) is N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is COc1cc(C=CC(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)ccc1OCCC(C)C.

What is the InChIKey of N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

The InChIKey is BIPDUDFBGUWESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO5S/c1-20(2)16-17-36-27-14-8-23(19-28(27)35-5)9-15-29(32)31(26-18-21(3)6-7-22(26)4)37(33,34)25-12-10-24(30)11-13-25/h6-15,18-20H,16-17H2,1-5H3.

What are the key properties of N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide?

N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide has a molecular weight of 542.10 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 4168796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).