4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide

C12H16N4O3S2 — CID 106379435

IUPAC4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C12H16N4O3S2/c1-2-15-21(18,19)9-3-4-10(13)11(5-9)14-6-8-7-20-12(17)16-8/h3-5,7,14-15H,2,6,13H2,1H3,(H,16,17)
InChIKeyXFEXSEXOUYRITC-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.93
Rot. Bonds6

About 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide

4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 106379435) has the molecular formula C12H16N4O3S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
PubChem CID106379435
Molecular FormulaC12H16N4O3S2
Molecular Weight328.42 g/mol
Exact Mass328.07
IUPAC Name4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C12H16N4O3S2/c1-2-15-21(18,19)9-3-4-10(13)11(5-9)14-6-8-7-20-12(17)16-8/h3-5,7,14-15H,2,6,13H2,1H3,(H,16,17)
InChIKeyXFEXSEXOUYRITC-UHFFFAOYSA-N
XLogP0.93
TPSA117.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-ethyl-3-(thiophen-2-ylmethylamino)benzenesulfonamide
CID 82899224
4-[(2-amino-5-methoxyanilino)methyl]-3H-1,3-thiazol-2-one
CID 106379499
4-amino-3-[(3-bromothiophen-2-yl)methylamino]-N-ethylbenzenesulfonamide
CID 82902613
4-amino-3-(2-ethoxyethylamino)-N-ethylbenzenesulfonamide
CID 82898095
4-amino-3-(2,2-difluoroethylamino)-N-ethylbenzenesulfonamide
CID 82901311
4-amino-3-[2-(dimethylamino)propylamino]-N-ethylbenzenesulfonamide
CID 82900023
2-(ethylamino)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pyrimidine-5-sulfonamide
CID 106383322
4-amino-N-ethyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328090
4-[(4-ethylsulfonylanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381991
2-[2-amino-5-(ethylsulfamoyl)anilino]-N-ethylacetamide
CID 82899334
4-amino-N-ethyl-3-[(2-methylthiolan-2-yl)methylamino]benzenesulfonamide
CID 82902157
N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-6-(propylamino)pyridine-3-sulfonamide
CID 106383315

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide (CID 106379435) is 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(NCc2csc(=O)[nH]2)c1.
What is the InChIKey of 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is XFEXSEXOUYRITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S2/c1-2-15-21(18,19)9-3-4-10(13)11(5-9)14-6-8-7-20-12(17)16-8/h3-5,7,14-15H,2,6,13H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide?
4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 106379435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).