5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid

C17H20N4O5S — CID 2813400

IUPAC5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)n1
InChIInChI=1S/C17H20N4O5S/c1-11-10-12(2)19-17(18-11)21-27(25,26)14-8-6-13(7-9-14)20-15(22)4-3-5-16(23)24/h6-10H,3-5H2,1-2H3,(H,20,22)(H,23,24)(H,18,19,21)
InChIKeyAVYYPUMESRQRPQ-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.09
Rot. Bonds8

About 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid

5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid (PubChem CID 2813400) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
PubChem CID2813400
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)n1
InChIInChI=1S/C17H20N4O5S/c1-11-10-12(2)19-17(18-11)21-27(25,26)14-8-6-13(7-9-14)20-15(22)4-3-5-16(23)24/h6-10H,3-5H2,1-2H3,(H,20,22)(H,23,24)(H,18,19,21)
InChIKeyAVYYPUMESRQRPQ-UHFFFAOYSA-N
XLogP2.09
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 4199590
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 25036662
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
5-[4-(ethylsulfamoyl)anilino]-5-oxopentanoic acid
CID 60941283
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 1116398
5-(4-methylsulfonylanilino)-5-oxopentanoic acid
CID 43397158
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99943076
2-cyclopentyl-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 2428955
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
CID 54792208
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748
2-(2,5-dimethylphenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 28580204

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid (CID 2813400) is 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)O)cc2)n1.
What is the InChIKey of 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid?
The InChIKey is AVYYPUMESRQRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-11-10-12(2)19-17(18-11)21-27(25,26)14-8-6-13(7-9-14)20-15(22)4-3-5-16(23)24/h6-10H,3-5H2,1-2H3,(H,20,22)(H,23,24)(H,18,19,21).
What are the key properties of 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid?
5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid has a molecular weight of 392.44 g/mol, XLogP of 2.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 2813400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).