4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide

C10H12N4O2S2 — CID 70273184

IUPAC4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide
SMILESCn1ccnc1Sc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C10H12N4O2S2/c1-14-5-4-13-10(14)17-9-6-7(18(12,15)16)2-3-8(9)11/h2-6H,11H2,1H3,(H2,12,15,16)
InChIKeyJAGYJSDLHLBTMQ-UHFFFAOYSA-N
MW284.37 g/mol
LogP0.80
Rot. Bonds3

About 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide

4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide (PubChem CID 70273184) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide
PubChem CID70273184
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC Name4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide
SMILESCn1ccnc1Sc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C10H12N4O2S2/c1-14-5-4-13-10(14)17-9-6-7(18(12,15)16)2-3-8(9)11/h2-6H,11H2,1H3,(H2,12,15,16)
InChIKeyJAGYJSDLHLBTMQ-UHFFFAOYSA-N
XLogP0.80
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide (CID 70273184) is 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide is Cn1ccnc1Sc1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide?
The InChIKey is JAGYJSDLHLBTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-14-5-4-13-10(14)17-9-6-7(18(12,15)16)2-3-8(9)11/h2-6H,11H2,1H3,(H2,12,15,16).
What are the key properties of 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide?
4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide has a molecular weight of 284.37 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 70273184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).