N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide

C16H23N3O3S2 — CID 4964007

IUPACN-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC3CCCO3)[nH]c2c1
InChIInChI=1S/C16H23N3O3S2/c1-2-3-8-17-24(20,21)13-6-7-14-15(10-13)19-16(18-14)23-11-12-5-4-9-22-12/h6-7,10,12,17H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyWMLZKNVYQICLIZ-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.91
Rot. Bonds8

About N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide

N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 4964007) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide
PubChem CID4964007
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC NameN-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide
SMILESCCCCNS(=O)(=O)c1ccc2nc(SCC3CCCO3)[nH]c2c1
InChIInChI=1S/C16H23N3O3S2/c1-2-3-8-17-24(20,21)13-6-7-14-15(10-13)19-16(18-14)23-11-12-5-4-9-22-12/h6-7,10,12,17H,2-5,8-9,11H2,1H3,(H,18,19)
InChIKeyWMLZKNVYQICLIZ-UHFFFAOYSA-N
XLogP2.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.91
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 N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide (CID 4964007) is N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide is CCCCNS(=O)(=O)c1ccc2nc(SCC3CCCO3)[nH]c2c1.
What is the InChIKey of N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide?
The InChIKey is WMLZKNVYQICLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-2-3-8-17-24(20,21)13-6-7-14-15(10-13)19-16(18-14)23-11-12-5-4-9-22-12/h6-7,10,12,17H,2-5,8-9,11H2,1H3,(H,18,19).
What are the key properties of N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide?
N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 369.51 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(oxolan-2-ylmethylsulfanyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 4964007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).