4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid

C16H16N4O5S — CID 1106551

IUPAC4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C=CC(=O)O)cc2)n1
InChIInChI=1S/C16H16N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-9H,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)
InChIKeyBUGYDSJZQNENIV-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.47
Rot. Bonds6

About 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid

4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 1106551) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
PubChem CID1106551
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C=CC(=O)O)cc2)n1
InChIInChI=1S/C16H16N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-9H,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)
InChIKeyBUGYDSJZQNENIV-UHFFFAOYSA-N
XLogP1.47
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4110930
(E)-3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 6012467
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;(Z)-4-amino-4-oxobut-2-enoic acid
CID 69385470
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
CID 2813400
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
4-oxo-4-[4-(phenylsulfamoyl)anilino]but-2-enoic acid
CID 927105
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
(Z)-4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfonylanilino]-4-oxobut-2-enoic acid
CID 92856125
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 1116398

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid (CID 1106551) is 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C=CC(=O)O)cc2)n1.
What is the InChIKey of 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is BUGYDSJZQNENIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-9H,1-2H3,(H,19,21)(H,22,23)(H,17,18,20).
What are the key properties of 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid?
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 376.39 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1106551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).