N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide

C22H24ClN3O3S — CID 42569327

IUPACN-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide
SMILESCCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccnc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-4-5-14-26-16(3)15(2)19(30(28,29)17-10-7-6-8-11-17)21(26)25-22(27)18-12-9-13-24-20(18)23/h6-13H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyINZFRESFZTXFSY-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.04
Rot. Bonds7

About N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide

N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide (PubChem CID 42569327) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide
PubChem CID42569327
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC NameN-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide
SMILESCCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccnc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-4-5-14-26-16(3)15(2)19(30(28,29)17-10-7-6-8-11-17)21(26)25-22(27)18-12-9-13-24-20(18)23/h6-13H,4-5,14H2,1-3H3,(H,25,27)
InChIKeyINZFRESFZTXFSY-UHFFFAOYSA-N
XLogP5.04
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide (CID 42569327) is N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide is CCCCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)c1cccnc1Cl.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide?
The InChIKey is INZFRESFZTXFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-4-5-14-26-16(3)15(2)19(30(28,29)17-10-7-6-8-11-17)21(26)25-22(27)18-12-9-13-24-20(18)23/h6-13H,4-5,14H2,1-3H3,(H,25,27).
What are the key properties of N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide?
N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-1-butyl-4,5-dimethylpyrrol-2-yl]-2-chloropyridine-3-carboxamide is sourced from PubChem (CID 42569327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).