4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide

C13H12ClN3O2S — CID 3054822

IUPAC4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide
SMILESC#CCn1c(C)cnc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O2S/c1-3-8-17-10(2)9-15-13(17)16-20(18,19)12-6-4-11(14)5-7-12/h1,4-7,9H,8H2,2H3,(H,15,16)
InChIKeyDSUYSERXUIUBIL-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.28
Rot. Bonds4

About 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide

4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide (PubChem CID 3054822) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide
PubChem CID3054822
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide
SMILESC#CCn1c(C)cnc1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H12ClN3O2S/c1-3-8-17-10(2)9-15-13(17)16-20(18,19)12-6-4-11(14)5-7-12/h1,4-7,9H,8H2,2H3,(H,15,16)
InChIKeyDSUYSERXUIUBIL-UHFFFAOYSA-N
XLogP2.28
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)sulfonyl]-2,4-dimethyl-1H-imidazole
CID 700899
[(4-Chlorophenyl)sulfonyl](2-imidazol-4-ylethyl)amine
CID 4204841
4-Chloro-N-[4-(1H-imidazol-4-yl)-butyl]-N-methyl-benzenesulfonamide
CID 10404201
1-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 44304488
3-Chloro-N-[4-(1H-imidazol-4-yl)-butyl]-benzenesulfonamide
CID 44308789
4-Chloro-N-[5-(1H-imidazol-4-yl)-pentyl]-benzenesulfonamide
CID 44308790
4-Chloro-N-[4-(1H-imidazol-4-yl)-butyl]-benzenesulfonamide
CID 44308838
4-Chloro-N-[3-(1H-imidazol-4-yl)-propyl]-benzenesulfonamide
CID 44308915
4-Chloro-N-[4-(1H-imidazol-4-yl)-butyl]-N-(4-imidazol-1-yl-butyl)-benzenesulfonamide
CID 44308991
4-chloro-N-[1-(1,5-dimethyl-1H-imidazol-2-yl)-2-phenylethyl]benzenesulfonamide
CID 17747461
1-(3-Chloro-4-fluorophenyl)sulfonyl-4-methylimidazole
CID 16010024
2,3,4-Trichloro-1-[(2-ethyl-4-methylimidazolyl)sulfonyl]benzene
CID 2897522

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide (CID 3054822) is 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide is C#CCn1c(C)cnc1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide?
The InChIKey is DSUYSERXUIUBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-3-8-17-10(2)9-15-13(17)16-20(18,19)12-6-4-11(14)5-7-12/h1,4-7,9H,8H2,2H3,(H,15,16).
What are the key properties of 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide?
4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide has a molecular weight of 309.78 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-methyl-1-prop-2-ynylimidazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3054822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).