methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate

C15H21N3O4S — CID 70630653

IUPACmethyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C15H21N3O4S/c1-3-4-5-6-9-23(20,21)11-7-8-12-13(10-11)17-14(16-12)18-15(19)22-2/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyWLKMSOMVXFSUSB-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.10
Rot. Bonds7

About methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate

methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 70630653) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
PubChem CID70630653
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Namemethyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C15H21N3O4S/c1-3-4-5-6-9-23(20,21)11-7-8-12-13(10-11)17-14(16-12)18-15(19)22-2/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17,18,19)
InChIKeyWLKMSOMVXFSUSB-UHFFFAOYSA-N
XLogP3.10
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate (CID 70630653) is methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate is CCCCCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.
What is the InChIKey of methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is WLKMSOMVXFSUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-4-5-6-9-23(20,21)11-7-8-12-13(10-11)17-14(16-12)18-15(19)22-2/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate?
methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 339.42 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-hexylsulfonyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 70630653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).