2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide

C20H19N3O2S — CID 110642217

IUPAC2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccccc2C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O2S/c1-15-12-18(16(2)23(15)19-9-4-3-5-10-19)14-22-26(24,25)20-11-7-6-8-17(20)13-21/h3-12,22H,14H2,1-2H3
InChIKeyJLSUSFUZBSMXTN-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.44
Rot. Bonds5

About 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide

2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide (PubChem CID 110642217) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide
PubChem CID110642217
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccccc2C#N)c(C)n1-c1ccccc1
InChIInChI=1S/C20H19N3O2S/c1-15-12-18(16(2)23(15)19-9-4-3-5-10-19)14-22-26(24,25)20-11-7-6-8-17(20)13-21/h3-12,22H,14H2,1-2H3
InChIKeyJLSUSFUZBSMXTN-UHFFFAOYSA-N
XLogP3.44
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide (CID 110642217) is 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccccc2C#N)c(C)n1-c1ccccc1.
What is the InChIKey of 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide?
The InChIKey is JLSUSFUZBSMXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-15-12-18(16(2)23(15)19-9-4-3-5-10-19)14-22-26(24,25)20-11-7-6-8-17(20)13-21/h3-12,22H,14H2,1-2H3.
What are the key properties of 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide?
2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide has a molecular weight of 365.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 110642217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).