3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide

C17H16BrN3O3S — CID 60587333

IUPAC3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2nc(C3CCCO3)[nH]c2c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O3S/c18-11-3-1-4-13(9-11)25(22,23)21-12-6-7-14-15(10-12)20-17(19-14)16-5-2-8-24-16/h1,3-4,6-7,9-10,16,21H,2,5,8H2,(H,19,20)
InChIKeyQWAILPIULYNTDK-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.98
Rot. Bonds4

About 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide

3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide (PubChem CID 60587333) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
PubChem CID60587333
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2nc(C3CCCO3)[nH]c2c1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O3S/c18-11-3-1-4-13(9-11)25(22,23)21-12-6-7-14-15(10-12)20-17(19-14)16-5-2-8-24-16/h1,3-4,6-7,9-10,16,21H,2,5,8H2,(H,19,20)
InChIKeyQWAILPIULYNTDK-UHFFFAOYSA-N
XLogP3.98
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 126787950
2,4-difluoro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 47826091
2,4-dimethyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1,3-thiazole-5-sulfonamide
CID 126782960
3-chloro-4-methyl-5-nitro-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 60587241
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1H-pyrrole-2-carboxamide
CID 71936234
N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide;dihydrochloride
CID 119860353
2-methyl-3-(methylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
CID 119860398
(2S)-2-amino-3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]butanamide;dihydrochloride
CID 119860393
2-(cyclopropylmethylamino)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 119860392
N-(1H-benzimidazol-2-yl)-3-bromobenzenesulfonamide
CID 63563136
3-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]-1-benzofuran-2-carboxamide
CID 47825946
2-amino-2-(4-methylphenyl)-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]acetamide
CID 120669855

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide (CID 60587333) is 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide is O=S(=O)(Nc1ccc2nc(C3CCCO3)[nH]c2c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
The InChIKey is QWAILPIULYNTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c18-11-3-1-4-13(9-11)25(22,23)21-12-6-7-14-15(10-12)20-17(19-14)16-5-2-8-24-16/h1,3-4,6-7,9-10,16,21H,2,5,8H2,(H,19,20).
What are the key properties of 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide?
3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide has a molecular weight of 422.30 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 60587333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).