N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide

C21H21ClN2O3S — CID 142342379

IUPACN-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide
SMILESCc1cc(C)cc(CCC2C=NC(C(=O)NS(=O)(=O)c3ccccc3Cl)=C2)c1
InChIInChI=1S/C21H21ClN2O3S/c1-14-9-15(2)11-16(10-14)7-8-17-12-19(23-13-17)21(25)24-28(26,27)20-6-4-3-5-18(20)22/h3-6,9-13,17H,7-8H2,1-2H3,(H,24,25)
InChIKeyJDBUEZVHWNNJON-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.98
Rot. Bonds6

About N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide

N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide (PubChem CID 142342379) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide
PubChem CID142342379
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC NameN-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide
SMILESCc1cc(C)cc(CCC2C=NC(C(=O)NS(=O)(=O)c3ccccc3Cl)=C2)c1
InChIInChI=1S/C21H21ClN2O3S/c1-14-9-15(2)11-16(10-14)7-8-17-12-19(23-13-17)21(25)24-28(26,27)20-6-4-3-5-18(20)22/h3-6,9-13,17H,7-8H2,1-2H3,(H,24,25)
InChIKeyJDBUEZVHWNNJON-UHFFFAOYSA-N
XLogP3.98
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide?
The IUPAC name of N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide (CID 142342379) is N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide is Cc1cc(C)cc(CCC2C=NC(C(=O)NS(=O)(=O)c3ccccc3Cl)=C2)c1.
What is the InChIKey of N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide?
The InChIKey is JDBUEZVHWNNJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-14-9-15(2)11-16(10-14)7-8-17-12-19(23-13-17)21(25)24-28(26,27)20-6-4-3-5-18(20)22/h3-6,9-13,17H,7-8H2,1-2H3,(H,24,25).
What are the key properties of N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide?
N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfonyl-3-[2-(3,5-dimethylphenyl)ethyl]-3H-pyrrole-5-carboxamide is sourced from PubChem (CID 142342379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).