2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide

C12H16ClN3O2S — CID 2393609

IUPAC2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1
InChIInChI=1S/C12H16ClN3O2S/c1-3-16(4-2)19(17,18)9-5-6-10-11(7-9)15-12(8-13)14-10/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyHWHDMTNQQRTCTL-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.33
Rot. Bonds5

About 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide

2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide (PubChem CID 2393609) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide
PubChem CID2393609
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1
InChIInChI=1S/C12H16ClN3O2S/c1-3-16(4-2)19(17,18)9-5-6-10-11(7-9)15-12(8-13)14-10/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyHWHDMTNQQRTCTL-UHFFFAOYSA-N
XLogP2.33
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide (CID 2393609) is 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2nc(CCl)[nH]c2c1.
What is the InChIKey of 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
The InChIKey is HWHDMTNQQRTCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-3-16(4-2)19(17,18)9-5-6-10-11(7-9)15-12(8-13)14-10/h5-7H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide?
2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide has a molecular weight of 301.80 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N,N-diethyl-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 2393609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).