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

C17H25N3O4S — CID 71323488

IUPACmethyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C17H25N3O4S/c1-3-4-5-6-7-8-11-25(22,23)13-9-10-14-15(12-13)19-16(18-14)20-17(21)24-2/h9-10,12H,3-8,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyCSOLXXUDCWOBSG-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.88
Rot. Bonds9

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

methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 71323488) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
PubChem CID71323488
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namemethyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCCCCCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1
InChIInChI=1S/C17H25N3O4S/c1-3-4-5-6-7-8-11-25(22,23)13-9-10-14-15(12-13)19-16(18-14)20-17(21)24-2/h9-10,12H,3-8,11H2,1-2H3,(H2,18,19,20,21)
InChIKeyCSOLXXUDCWOBSG-UHFFFAOYSA-N
XLogP3.88
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate (CID 71323488) is methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate is CCCCCCCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[nH]c2c1.
What is the InChIKey of methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is CSOLXXUDCWOBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-3-4-5-6-7-8-11-25(22,23)13-9-10-14-15(12-13)19-16(18-14)20-17(21)24-2/h9-10,12H,3-8,11H2,1-2H3,(H2,18,19,20,21).
What are the key properties of methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate?
methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 367.47 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-octylsulfonyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 71323488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).