4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide

C22H24N8O5S2 — CID 174831493

IUPAC4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C12H14N4O3S.C10H10N4O2S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h3-8H,2,13H2,1H3,(H,14,15,17);1-7H,11H2,(H,12,13,14)
InChIKeyJBADTJWTBVTGJC-UHFFFAOYSA-N
MW544.62 g/mol
LogP1.51
Rot. Bonds7

About 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide

4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 174831493) has the molecular formula C22H24N8O5S2 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID174831493
Molecular FormulaC22H24N8O5S2
Molecular Weight544.62 g/mol
Exact Mass544.13
IUPAC Name4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C12H14N4O3S.C10H10N4O2S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h3-8H,2,13H2,1H3,(H,14,15,17);1-7H,11H2,(H,12,13,14)
InChIKeyJBADTJWTBVTGJC-UHFFFAOYSA-N
XLogP1.51
TPSA205.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
4-amino-N-pyrimidin-2-ylbenzenesulfonamide;2-hydroxyethyl(trimethyl)azanium
CID 175029093
4-amino-N-(1-ethyl-2-oxo-4-pyridinyl)benzenesulfonamide
CID 95005289
4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide;silver
CID 118386705
4-amino-N-(4-methylpyrimidin-2-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-sulfonamide
CID 71312514
4-amino-N-pyridin-2-ylbenzenesulfonamide;hydrochloride
CID 68756822
4-amino-N-pyridin-2-ylbenzenesulfonamide;molecular nitrogen
CID 174728998
4-amino-N-(2-propan-2-ylpyrimidin-4-yl)benzenesulfonamide
CID 24846287
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide;cyclopentanone
CID 139196182
4-(1-aminoethyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 43111211

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide (CID 174831493) is 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide is CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O.Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is JBADTJWTBVTGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S.C10H10N4O2S/c1-2-16-8-7-11(14-12(16)17)15-20(18,19)10-5-3-9(13)4-6-10;11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h3-8H,2,13H2,1H3,(H,14,15,17);1-7H,11H2,(H,12,13,14).
What are the key properties of 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide?
4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 544.62 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-ethyl-2-oxopyrimidin-4-yl)benzenesulfonamide;4-amino-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 174831493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).