2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide

C9H11N5O3S — CID 106393454

IUPAC2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
SMILESNc1c(NCc2ncon2)cccc1S(N)(=O)=O
InChIInChI=1S/C9H11N5O3S/c10-9-6(12-4-8-13-5-17-14-8)2-1-3-7(9)18(11,15)16/h1-3,5,12H,4,10H2,(H2,11,15,16)
InChIKeyVMJJXDKXZKYLDH-UHFFFAOYSA-N
MW269.29 g/mol
LogP-0.09
Rot. Bonds4

About 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide

2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide (PubChem CID 106393454) has the molecular formula C9H11N5O3S and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
PubChem CID106393454
Molecular FormulaC9H11N5O3S
Molecular Weight269.29 g/mol
Exact Mass269.06
IUPAC Name2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
SMILESNc1c(NCc2ncon2)cccc1S(N)(=O)=O
InChIInChI=1S/C9H11N5O3S/c10-9-6(12-4-8-13-5-17-14-8)2-1-3-7(9)18(11,15)16/h1-3,5,12H,4,10H2,(H2,11,15,16)
InChIKeyVMJJXDKXZKYLDH-UHFFFAOYSA-N
XLogP-0.09
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393336
2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzamide
CID 106407353
3-methylsulfonyl-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394075
2-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 115992788
2-(1,2,4-oxadiazol-3-ylmethylamino)benzoic acid
CID 106400670
2-amino-3-(2-methylsulfanylethylamino)benzenesulfonamide
CID 112674920
4-amino-N,N-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide
CID 106393237
N-(1,2,4-oxadiazol-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 114184358
3-fluoro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106394045
2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 112674999
3-ethoxy-2-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403069
3-methyl-2-N-(1,2,4-oxadiazol-3-ylmethyl)benzene-1,2-diamine
CID 106393358

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide?
The IUPAC name of 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide (CID 106393454) is 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide is Nc1c(NCc2ncon2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide?
The InChIKey is VMJJXDKXZKYLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3S/c10-9-6(12-4-8-13-5-17-14-8)2-1-3-7(9)18(11,15)16/h1-3,5,12H,4,10H2,(H2,11,15,16).
What are the key properties of 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide?
2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide has a molecular weight of 269.29 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,2,4-oxadiazol-3-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 106393454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).