2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide

C13H12N4O2S2 — CID 79466724

IUPAC2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide
SMILESNc1cc(Sc2nc3ccccc3[nH]2)ccc1S(N)(=O)=O
InChIInChI=1S/C13H12N4O2S2/c14-9-7-8(5-6-12(9)21(15,18)19)20-13-16-10-3-1-2-4-11(10)17-13/h1-7H,14H2,(H,16,17)(H2,15,18,19)
InChIKeyXKYWPVDDIWXBLS-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.94
Rot. Bonds3

About 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide

2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide (PubChem CID 79466724) has the molecular formula C13H12N4O2S2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide
PubChem CID79466724
Molecular FormulaC13H12N4O2S2
Molecular Weight320.40 g/mol
Exact Mass320.04
IUPAC Name2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide
SMILESNc1cc(Sc2nc3ccccc3[nH]2)ccc1S(N)(=O)=O
InChIInChI=1S/C13H12N4O2S2/c14-9-7-8(5-6-12(9)21(15,18)19)20-13-16-10-3-1-2-4-11(10)17-13/h1-7H,14H2,(H,16,17)(H2,15,18,19)
InChIKeyXKYWPVDDIWXBLS-UHFFFAOYSA-N
XLogP1.94
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(benzenesulfonyl)phenyl]sulfanyl-1H-benzimidazole
CID 23735300
6-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-1H-benzimidazole
CID 71321593
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol
CID 139213863
1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]propan-2-amine
CID 63819118
[3-(1H-benzimidazol-2-ylsulfanyl)-5-fluorophenyl]methanamine
CID 102818646
4-(1H-benzimidazol-2-ylsulfanyl)-5-bromopyrimidin-2-amine
CID 80882654
6-(1H-benzimidazol-2-ylsulfanyl)pyrazin-2-amine
CID 80647029
4-(1H-benzimidazol-2-ylsulfanyl)-1H-pyrazol-5-amine
CID 114991117
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide (CID 79466724) is 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide is Nc1cc(Sc2nc3ccccc3[nH]2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide?
The InChIKey is XKYWPVDDIWXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S2/c14-9-7-8(5-6-12(9)21(15,18)19)20-13-16-10-3-1-2-4-11(10)17-13/h1-7H,14H2,(H,16,17)(H2,15,18,19).
What are the key properties of 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide?
2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide has a molecular weight of 320.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-benzimidazol-2-ylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 79466724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).