3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide

C13H11N3O3S2 — CID 60987266

IUPAC3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide
SMILESNc1cc(Sc2nc3ccccc3o2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H11N3O3S2/c14-8-5-9(7-10(6-8)21(15,17)18)20-13-16-11-3-1-2-4-12(11)19-13/h1-7H,14H2,(H2,15,17,18)
InChIKeyJKTMGADBIZFSOM-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.21
Rot. Bonds3

About 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide

3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide (PubChem CID 60987266) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide
PubChem CID60987266
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide
SMILESNc1cc(Sc2nc3ccccc3o2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H11N3O3S2/c14-8-5-9(7-10(6-8)21(15,17)18)20-13-16-11-3-1-2-4-12(11)19-13/h1-7H,14H2,(H2,15,17,18)
InChIKeyJKTMGADBIZFSOM-UHFFFAOYSA-N
XLogP2.21
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorobenzenesulfonamide
CID 23501102
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798176
3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
CID 102818368
3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide
CID 102924593
3-amino-5-pyrimidin-4-ylsulfanylbenzenesulfonamide
CID 63697265
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-sulfamoylphenyl)propanamide
CID 46620208
4-amino-3-(1,3-benzoxazol-2-ylsulfanyl)benzamide
CID 63356630
1-[5-(1,3-benzoxazol-2-ylsulfanyl)-2-pyridinyl]ethanone
CID 83119190
2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine
CID 79883045
3-amino-5-(1-methylpyrazol-4-yl)sulfanylbenzenesulfonamide
CID 61384619
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-1H-imidazol-5-amine
CID 55011762

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide (CID 60987266) is 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide is Nc1cc(Sc2nc3ccccc3o2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide?
The InChIKey is JKTMGADBIZFSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c14-8-5-9(7-10(6-8)21(15,17)18)20-13-16-11-3-1-2-4-12(11)19-13/h1-7H,14H2,(H2,15,17,18).
What are the key properties of 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide?
3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide has a molecular weight of 321.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1,3-benzoxazol-2-ylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 60987266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).