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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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).