N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide

C13H16ClN3O2S — CID 65031315

IUPACN-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2ccc(CCCl)cc2)cn1C
InChIInChI=1S/C13H16ClN3O2S/c1-10-15-13(9-17(10)2)20(18,19)16-12-5-3-11(4-6-12)7-8-14/h3-6,9,16H,7-8H2,1-2H3
InChIKeyHBPFGLCATLFIES-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.31
Rot. Bonds5

About N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide

N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 65031315) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID65031315
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2ccc(CCCl)cc2)cn1C
InChIInChI=1S/C13H16ClN3O2S/c1-10-15-13(9-17(10)2)20(18,19)16-12-5-3-11(4-6-12)7-8-14/h3-6,9,16H,7-8H2,1-2H3
InChIKeyHBPFGLCATLFIES-UHFFFAOYSA-N
XLogP2.31
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-N-(4-methylphenyl)imidazole-4-sulfonamide
CID 53008183
1,2-dimethyl-N-[4-(trifluoromethyl)phenyl]imidazole-4-sulfonamide
CID 47092092
S-[2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]phenyl]-2-oxoethyl] ethanethioate
CID 11559682
1,2-dimethyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]imidazole-4-sulfonamide
CID 122286498
N,1,2-trimethylimidazole-4-sulfonamide
CID 23573311
N-(5-iodo-2-pyridinyl)-1,2-dimethylimidazole-4-sulfonamide
CID 65098713
4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
N-(4-chloro-2-methylphenyl)-1,2-dimethylimidazole-4-sulfonamide
CID 53008171
N-(1-chloro-3-phenylpropan-2-yl)-1,2-dimethylimidazole-4-sulfonamide
CID 65030825
2-[4-[(1,2-dimethylimidazol-4-yl)sulfonylamino]pyrazol-1-yl]acetic acid
CID 62063149
N-[4-(2-chloroethyl)phenyl]-1H-imidazole-5-sulfonamide
CID 65031162
N-(4-hydroxyphenyl)-2-methyl-1-propylimidazole-4-sulfonamide
CID 62066063

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide (CID 65031315) is N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)Nc2ccc(CCCl)cc2)cn1C.
What is the InChIKey of N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is HBPFGLCATLFIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-10-15-13(9-17(10)2)20(18,19)16-12-5-3-11(4-6-12)7-8-14/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 65031315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).