4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide

C19H17ClFN3O3S — CID 136763811

IUPAC4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide
SMILESCc1nc(C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H17ClFN3O3S/c1-12-22-16(11-19(25)23-12)10-18(13-2-6-15(21)7-3-13)24-28(26,27)17-8-4-14(20)5-9-17/h2-9,11,18,24H,10H2,1H3,(H,22,23,25)/t18-/m1/s1
InChIKeyAJKWPAODGXLBRS-GOSISDBHSA-N
MW421.88 g/mol
LogP3.13
Rot. Bonds6

About 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide

4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide (PubChem CID 136763811) has the molecular formula C19H17ClFN3O3S and a molecular weight of 421.88 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide
PubChem CID136763811
Molecular FormulaC19H17ClFN3O3S
Molecular Weight421.88 g/mol
Exact Mass421.07
IUPAC Name4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide
SMILESCc1nc(C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cc(=O)[nH]1
InChIInChI=1S/C19H17ClFN3O3S/c1-12-22-16(11-19(25)23-12)10-18(13-2-6-15(21)7-3-13)24-28(26,27)17-8-4-14(20)5-9-17/h2-9,11,18,24H,10H2,1H3,(H,22,23,25)/t18-/m1/s1
InChIKeyAJKWPAODGXLBRS-GOSISDBHSA-N
XLogP3.13
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide (CID 136763811) is 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide is Cc1nc(C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide?
The InChIKey is AJKWPAODGXLBRS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S/c1-12-22-16(11-19(25)23-12)10-18(13-2-6-15(21)7-3-13)24-28(26,27)17-8-4-14(20)5-9-17/h2-9,11,18,24H,10H2,1H3,(H,22,23,25)/t18-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide?
4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide has a molecular weight of 421.88 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(4-fluorophenyl)-2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 136763811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).