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

C17H14ClN3O3S2 — CID 135463290

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESO=c1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H14ClN3O3S2/c18-13-8-6-12(7-9-13)11-25-17-19-15(10-16(22)20-17)21-26(23,24)14-4-2-1-3-5-14/h1-10H,11H2,(H2,19,20,21,22)
InChIKeyJLDONEFOBUEJOL-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.52
Rot. Bonds6

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

N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide (PubChem CID 135463290) has the molecular formula C17H14ClN3O3S2 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide
PubChem CID135463290
Molecular FormulaC17H14ClN3O3S2
Molecular Weight407.90 g/mol
Exact Mass407.02
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide
SMILESO=c1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C17H14ClN3O3S2/c18-13-8-6-12(7-9-13)11-25-17-19-15(10-16(22)20-17)21-26(23,24)14-4-2-1-3-5-14/h1-10H,11H2,(H2,19,20,21,22)
InChIKeyJLDONEFOBUEJOL-UHFFFAOYSA-N
XLogP3.52
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.52
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]-4-methylbenzenesulfonamide
CID 135408902
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1H-pyrimidin-6-one
CID 135450344
N-(2-chlorophenyl)-2-[[4-[(4-methylphenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135460620
N-(5-chloro-2-methoxyphenyl)-2-[[4-[(4-methylphenyl)sulfonylamino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135485207
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
N-(4-benzylsulfanyl-2-chlorophenyl)-4-chlorobenzenesulfonamide
CID 134124676
5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 17019865
2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 135399218
4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide
CID 18463799
2-[(4-bromophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 19643963
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136684265
7-[4-[2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 155807324

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide (CID 135463290) is N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide is O=c1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is JLDONEFOBUEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3S2/c18-13-8-6-12(7-9-13)11-25-17-19-15(10-16(22)20-17)21-26(23,24)14-4-2-1-3-5-14/h1-10H,11H2,(H2,19,20,21,22).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 407.90 g/mol, XLogP of 3.52, 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]benzenesulfonamide is sourced from PubChem (CID 135463290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).