3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide

C19H20ClFN2O6S — CID 90629021

IUPAC3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(OC2CCN(C(=O)CNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc(=O)o1
InChIInChI=1S/C19H20ClFN2O6S/c1-12-8-14(9-19(25)28-12)29-13-4-6-23(7-5-13)18(24)11-22-30(26,27)15-2-3-17(21)16(20)10-15/h2-3,8-10,13,22H,4-7,11H2,1H3
InChIKeyHITSDPZGLWRBPU-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.09
Rot. Bonds6

About 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 90629021) has the molecular formula C19H20ClFN2O6S and a molecular weight of 458.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID90629021
Molecular FormulaC19H20ClFN2O6S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCc1cc(OC2CCN(C(=O)CNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc(=O)o1
InChIInChI=1S/C19H20ClFN2O6S/c1-12-8-14(9-19(25)28-12)29-13-4-6-23(7-5-13)18(24)11-22-30(26,27)15-2-3-17(21)16(20)10-15/h2-3,8-10,13,22H,4-7,11H2,1H3
InChIKeyHITSDPZGLWRBPU-UHFFFAOYSA-N
XLogP2.09
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dichloro-N-[3-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90629015
2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90628600
4-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629053
3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590085
3-chloro-N-[2-[4-(2,5-dioxoimidazolidin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 121160283
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714
benzyl N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
CID 90629153
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
1-[1-[2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153899
4-cyclopentyloxy-3-fluoro-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 110312227
2-fluoro-N-[4-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidine-1-carbonyl]phenyl]benzenesulfonamide
CID 90629013
3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 90593801

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 90629021) is 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide is Cc1cc(OC2CCN(C(=O)CNS(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc(=O)o1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is HITSDPZGLWRBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O6S/c1-12-8-14(9-19(25)28-12)29-13-4-6-23(7-5-13)18(24)11-22-30(26,27)15-2-3-17(21)16(20)10-15/h2-3,8-10,13,22H,4-7,11H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 458.90 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 90629021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).