4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide

C16H15IN6O4S — CID 1017818

IUPAC4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nn(C)cc3I)cc2)ncn1
InChIInChI=1S/C16H15IN6O4S/c1-23-8-12(17)15(21-23)16(24)20-10-3-5-11(6-4-10)28(25,26)22-13-7-14(27-2)19-9-18-13/h3-9H,1-2H3,(H,20,24)(H,18,19,22)
InChIKeyUSRZVCGFRYFURB-UHFFFAOYSA-N
MW514.31 g/mol
LogP1.88
Rot. Bonds6

About 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide

4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 1017818) has the molecular formula C16H15IN6O4S and a molecular weight of 514.31 g/mol. Its IUPAC name is 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID1017818
Molecular FormulaC16H15IN6O4S
Molecular Weight514.31 g/mol
Exact Mass513.99
IUPAC Name4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nn(C)cc3I)cc2)ncn1
InChIInChI=1S/C16H15IN6O4S/c1-23-8-12(17)15(21-23)16(24)20-10-3-5-11(6-4-10)28(25,26)22-13-7-14(27-2)19-9-18-13/h3-9H,1-2H3,(H,20,24)(H,18,19,22)
InChIKeyUSRZVCGFRYFURB-UHFFFAOYSA-N
XLogP1.88
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 3917847
3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 90479890
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 5165415
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 54783055
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 54782946
1-(3-chlorophenyl)-3-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 54782827
2-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 54782829
ethyl (E)-4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 54783018
1-ethyl-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]pyrazole-4-sulfonamide
CID 22204073
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
5-bromo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methylbutoxy)benzamide
CID 54782861

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide (CID 1017818) is 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3nn(C)cc3I)cc2)ncn1.
What is the InChIKey of 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is USRZVCGFRYFURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN6O4S/c1-23-8-12(17)15(21-23)16(24)20-10-3-5-11(6-4-10)28(25,26)22-13-7-14(27-2)19-9-18-13/h3-9H,1-2H3,(H,20,24)(H,18,19,22).
What are the key properties of 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide?
4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 514.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1017818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).