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

C13H16ClN3O2S — CID 65031566

IUPACN-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2ccccc2C(C)Cl)cn1C
InChIInChI=1S/C13H16ClN3O2S/c1-9(14)11-6-4-5-7-12(11)16-20(18,19)13-8-17(3)10(2)15-13/h4-9,16H,1-3H3
InChIKeyBNHDIIBXUQCMBM-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.83
Rot. Bonds4

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

N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 65031566) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID65031566
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2ccccc2C(C)Cl)cn1C
InChIInChI=1S/C13H16ClN3O2S/c1-9(14)11-6-4-5-7-12(11)16-20(18,19)13-8-17(3)10(2)15-13/h4-9,16H,1-3H3
InChIKeyBNHDIIBXUQCMBM-UHFFFAOYSA-N
XLogP2.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide (CID 65031566) is N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)Nc2ccccc2C(C)Cl)cn1C.
What is the InChIKey of N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is BNHDIIBXUQCMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9(14)11-6-4-5-7-12(11)16-20(18,19)13-8-17(3)10(2)15-13/h4-9,16H,1-3H3.
What are the key properties of N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide?
N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-chloroethyl)phenyl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 65031566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).