4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide

C12H14N4O3S2 — CID 82902671

IUPAC4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H14N4O3S2/c1-2-15-21(18,19)8-3-4-9(13)10(7-8)20-12-14-6-5-11(17)16-12/h3-7,15H,2,13H2,1H3,(H,14,16,17)
InChIKeyPBLFCTUCEKTETE-UHFFFAOYSA-N
MW326.40 g/mol
LogP0.80
Rot. Bonds5

About 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide

4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide (PubChem CID 82902671) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
PubChem CID82902671
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2nccc(=O)[nH]2)c1
InChIInChI=1S/C12H14N4O3S2/c1-2-15-21(18,19)8-3-4-9(13)10(7-8)20-12-14-6-5-11(17)16-12/h3-7,15H,2,13H2,1H3,(H,14,16,17)
InChIKeyPBLFCTUCEKTETE-UHFFFAOYSA-N
XLogP0.80
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
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-(1,3,4-thiadiazol-2-ylsulfanyl)benzenesulfonamide
CID 82901187
4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide
CID 82902678
4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
CID 82901758
4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide
CID 82902204
4-amino-N-ethyl-3-(3-hydroxypropylsulfanyl)benzenesulfonamide
CID 82901626
4-amino-N-ethyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 106379435
4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
CID 107845638
4-amino-3-(2,2-difluoroethylamino)-N-ethylbenzenesulfonamide
CID 82901311
4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
CID 82901263
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
4-amino-3-[2-(dimethylamino)propylamino]-N-ethylbenzenesulfonamide
CID 82900023
4-amino-N-ethyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328090

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide (CID 82902671) is 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(Sc2nccc(=O)[nH]2)c1.
What is the InChIKey of 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
The InChIKey is PBLFCTUCEKTETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-2-15-21(18,19)8-3-4-9(13)10(7-8)20-12-14-6-5-11(17)16-12/h3-7,15H,2,13H2,1H3,(H,14,16,17).
What are the key properties of 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide?
4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide has a molecular weight of 326.40 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 82902671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).