3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide

C13H18ClN3O3S — CID 79556691

IUPAC3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H18ClN3O3S/c1-8(6-14)7-21(19,20)17-9(2)10-3-4-11-12(5-10)16-13(18)15-11/h3-5,8-9,17H,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyWNJKBPUZWIGKLN-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.71
Rot. Bonds6

About 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide (PubChem CID 79556691) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide
PubChem CID79556691
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NC(C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H18ClN3O3S/c1-8(6-14)7-21(19,20)17-9(2)10-3-4-11-12(5-10)16-13(18)15-11/h3-5,8-9,17H,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyWNJKBPUZWIGKLN-UHFFFAOYSA-N
XLogP1.71
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.71
H-Bond Donors ≤ 53
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 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide (CID 79556691) is 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NC(C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide?
The InChIKey is WNJKBPUZWIGKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-8(6-14)7-21(19,20)17-9(2)10-3-4-11-12(5-10)16-13(18)15-11/h3-5,8-9,17H,6-7H2,1-2H3,(H2,15,16,18).
What are the key properties of 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide has a molecular weight of 331.83 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]propane-1-sulfonamide is sourced from PubChem (CID 79556691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).