N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide

C18H16ClN3O3S2 — CID 135408902

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H16ClN3O3S2/c1-12-2-8-15(9-3-12)27(24,25)22-16-10-17(23)21-18(20-16)26-11-13-4-6-14(19)7-5-13/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyJGKQGMGYTPLBFT-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.82
Rot. Bonds6

About N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide

N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide (PubChem CID 135408902) has the molecular formula C18H16ClN3O3S2 and a molecular weight of 421.93 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide
PubChem CID135408902
Molecular FormulaC18H16ClN3O3S2
Molecular Weight421.93 g/mol
Exact Mass421.03
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H16ClN3O3S2/c1-12-2-8-15(9-3-12)27(24,25)22-16-10-17(23)21-18(20-16)26-11-13-4-6-14(19)7-5-13/h2-10H,11H2,1H3,(H2,20,21,22,23)
InChIKeyJGKQGMGYTPLBFT-UHFFFAOYSA-N
XLogP3.82
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide
CID 135463290
N-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-methylphenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135485207
N-(2-chlorophenyl)-2-[[4-[(4-methylphenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135460620
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)sulfonylacetamide
CID 135964006
N-[5-[(4-chlorophenyl)methylamino]-2-pyridinyl]-4-methylbenzenesulfonamide
CID 113027303
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 145023561
N-[4-amino-2-[(4-methylphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135700937
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
4-chloro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 759580
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126412821
4-chloro-N-[6-(4-methylanilino)pyridazin-3-yl]benzenesulfonamide
CID 113045875

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide (CID 135408902) is N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(=O)[nH]c(SCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide?
The InChIKey is JGKQGMGYTPLBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S2/c1-12-2-8-15(9-3-12)27(24,25)22-16-10-17(23)21-18(20-16)26-11-13-4-6-14(19)7-5-13/h2-10H,11H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 421.93 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135408902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).