3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide

C12H16ClN3O2S — CID 79586209

IUPAC3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)CC(C)CCl)cc2[nH]1
InChIInChI=1S/C12H16ClN3O2S/c1-8(6-13)7-19(17,18)16-10-3-4-11-12(5-10)15-9(2)14-11/h3-5,8,16H,6-7H2,1-2H3,(H,14,15)
InChIKeyKFTQZZGUKWXPKZ-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.49
Rot. Bonds5

About 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide

3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide (PubChem CID 79586209) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide
PubChem CID79586209
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)CC(C)CCl)cc2[nH]1
InChIInChI=1S/C12H16ClN3O2S/c1-8(6-13)7-19(17,18)16-10-3-4-11-12(5-10)15-9(2)14-11/h3-5,8,16H,6-7H2,1-2H3,(H,14,15)
InChIKeyKFTQZZGUKWXPKZ-UHFFFAOYSA-N
XLogP2.49
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.49
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

1-bromo-N-(2-methyl-3H-benzimidazol-5-yl)methanesulfonamide
CID 83084672
N-(2-methyl-3H-benzimidazol-5-yl)ethanesulfonamide
CID 64584356
2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine
CID 64630141
3-chloro-N-(3-fluoro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79585638
N-(1H-benzimidazol-2-yl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79586327
3-chloro-2-methyl-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propane-1-sulfonamide
CID 79585484
3-chloro-N-(4-chlorophenyl)-2-methylpropane-1-sulfonamide
CID 79585905
2-chloro-N-(2-methyl-3H-benzimidazol-5-yl)pyrimidine-5-sulfonamide
CID 61053137
3-chloro-N-(4-hydroxyphenyl)-2-methylpropane-1-sulfonamide
CID 79585459
2,3-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)benzenesulfonamide
CID 142887451
N-[4-[(3-chloro-2-methylpropyl)sulfonylamino]-2-methylphenyl]acetamide
CID 79585225
3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide (CID 79586209) is 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide is Cc1nc2ccc(NS(=O)(=O)CC(C)CCl)cc2[nH]1.
What is the InChIKey of 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide?
The InChIKey is KFTQZZGUKWXPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-8(6-13)7-19(17,18)16-10-3-4-11-12(5-10)15-9(2)14-11/h3-5,8,16H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide has a molecular weight of 301.80 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(2-methyl-3H-benzimidazol-5-yl)propane-1-sulfonamide is sourced from PubChem (CID 79586209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).