(Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

C27H30N4O3S — CID 55864468

About (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

(Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (PubChem CID 55864468) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
• PubChem CID: 55864468
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
• SMILES: CCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1C
• InChI: InChI=1S/C27H30N4O3S/c1-6-14-31-20(4)15-22(21(31)5)16-23(17-28)27(32)29-24-10-12-25(13-11-24)35(33,34)30-26-18(2)8-7-9-19(26)3/h7-13,15-16,30H,6,14H2,1-5H3,(H,29,32)/b23-16-
• InChIKey: PTDFVUFXRLXCRJ-KQWNVCNZSA-N
• XLogP: 5.48
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (CID 55864468) is (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)c1C.

What is the InChIKey of (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?

The InChIKey is PTDFVUFXRLXCRJ-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-6-14-31-20(4)15-22(21(31)5)16-23(17-28)27(32)29-24-10-12-25(13-11-24)35(33,34)30-26-18(2)8-7-9-19(26)3/h7-13,15-16,30H,6,14H2,1-5H3,(H,29,32)/b23-16-.

What are the key properties of (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?

(Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide has a molecular weight of 490.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 55864468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).