5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

C17H15ClN6O3S2 — CID 2237376

IUPAC5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1
InChIInChI=1S/C17H15ClN6O3S2/c1-10-7-8-19-16(21-10)24-29(26,27)12-5-3-11(4-6-12)22-15(25)14-13(18)9-20-17(23-14)28-2/h3-9H,1-2H3,(H,22,25)(H,19,21,24)
InChIKeyWXUIXHNYPXDFLK-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.00
Rot. Bonds6

About 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 2237376) has the molecular formula C17H15ClN6O3S2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID2237376
Molecular FormulaC17H15ClN6O3S2
Molecular Weight450.93 g/mol
Exact Mass450.03
IUPAC Name5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1
InChIInChI=1S/C17H15ClN6O3S2/c1-10-7-8-19-16(21-10)24-29(26,27)12-5-3-11(4-6-12)22-15(25)14-13(18)9-20-17(23-14)28-2/h3-9H,1-2H3,(H,22,25)(H,19,21,24)
InChIKeyWXUIXHNYPXDFLK-UHFFFAOYSA-N
XLogP3.00
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-chloro-2-(methylsulfanyl)-N-(pyridin-3-yl)pyrimidine-4-carboxamide
CID 2980431
5-chloro-N-{4-[ethyl(phenyl)sulfamoyl]phenyl}-2-(methylsulfanyl)pyrimidine-4-carboxamide
CID 1256342
5-chloro-2-ethylsulfanyl-N-phenylpyrimidine-4-carboxamide
CID 1259415
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}acetamide
CID 2196065
5-chloro-2-(methylthio)-N-[4-(4-morpholinylsulfonyl)phenyl]-4-pyrimidinecarboxamide
CID 2235751
5-chloro-2-methylsulfonyl-N-(4-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
CID 2335498
5-chloro-2-methanesulfonyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 2985226
5-chloro-N-(3-methylphenyl)-2-(methylsulfonyl)pyrimidine-4-carboxamide
CID 2987632
5-Chloro-2-(methylsulfonyl)pyrimidin-4-yl 4-(3-chlorophenyl)piperazinyl ketone
CID 2989841
[5-Chloro-2-(ethylsulfonyl)pyrimidin-4-yl][4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 16012844
5-chloro-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-mesyl-pyrimidine-4-carboxamide
CID 16012863
5-chloro-2-mesyl-N-[4-[methyl(phenyl)sulfamoyl]phenyl]pyrimidine-4-carboxamide
CID 16012865

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide (CID 2237376) is 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1.
What is the InChIKey of 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is WXUIXHNYPXDFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O3S2/c1-10-7-8-19-16(21-10)24-29(26,27)12-5-3-11(4-6-12)22-15(25)14-13(18)9-20-17(23-14)28-2/h3-9H,1-2H3,(H,22,25)(H,19,21,24).
What are the key properties of 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2237376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).