N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide

C11H12ClN3O2S — CID 65031162

IUPACN-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCCl)cc1)c1cnc[nH]1
InChIInChI=1S/C11H12ClN3O2S/c12-6-5-9-1-3-10(4-2-9)15-18(16,17)11-7-13-8-14-11/h1-4,7-8,15H,5-6H2,(H,13,14)
InChIKeyNLFSQZGYHUTTDK-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.99
Rot. Bonds5

About N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide

N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide (PubChem CID 65031162) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide
PubChem CID65031162
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC NameN-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(CCCl)cc1)c1cnc[nH]1
InChIInChI=1S/C11H12ClN3O2S/c12-6-5-9-1-3-10(4-2-9)15-18(16,17)11-7-13-8-14-11/h1-4,7-8,15H,5-6H2,(H,13,14)
InChIKeyNLFSQZGYHUTTDK-UHFFFAOYSA-N
XLogP1.99
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(propan-2-ylamino)methyl]phenyl]-1H-imidazole-5-sulfonamide
CID 106911204
N-(3-amino-4-bromophenyl)-1H-imidazole-5-sulfonamide
CID 79768373
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 3658049
2-chloro-N-[4-(2-chloroethyl)phenyl]benzenesulfonamide
CID 65031108
N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
CID 65031315
N-(3-bromo-4-nitrophenyl)-1H-imidazole-5-sulfonamide
CID 82864859
1-(4-chlorophenyl)-N-[4-(1H-imidazol-5-yl)phenyl]methanesulfonamide
CID 22081061
N-[4-(aminomethyl)-2-methoxyphenyl]-1H-imidazole-5-sulfonamide
CID 104847766
1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-yl)phenyl]methanesulfonamide
CID 84512961
N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843186

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide (CID 65031162) is N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide is O=S(=O)(Nc1ccc(CCCl)cc1)c1cnc[nH]1.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide?
The InChIKey is NLFSQZGYHUTTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-6-5-9-1-3-10(4-2-9)15-18(16,17)11-7-13-8-14-11/h1-4,7-8,15H,5-6H2,(H,13,14).
What are the key properties of N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide?
N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide has a molecular weight of 285.76 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 65031162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).