3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide

C17H22ClFN2O5S2 — CID 90593801

IUPAC3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C17H22ClFN2O5S2/c18-15-8-13(6-7-16(15)19)28(25,26)20-9-17(22)21-10-14(11-21)27(23,24)12-4-2-1-3-5-12/h6-8,12,14,20H,1-5,9-11H2
InChIKeyDOHIOQWXBWFDOD-UHFFFAOYSA-N
MW452.96 g/mol
LogP1.72
Rot. Bonds6

About 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide

3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide (PubChem CID 90593801) has the molecular formula C17H22ClFN2O5S2 and a molecular weight of 452.96 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
PubChem CID90593801
Molecular FormulaC17H22ClFN2O5S2
Molecular Weight452.96 g/mol
Exact Mass452.06
IUPAC Name3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
SMILESO=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CC(S(=O)(=O)C2CCCCC2)C1
InChIInChI=1S/C17H22ClFN2O5S2/c18-15-8-13(6-7-16(15)19)28(25,26)20-9-17(22)21-10-14(11-21)27(23,24)12-4-2-1-3-5-12/h6-8,12,14,20H,1-5,9-11H2
InChIKeyDOHIOQWXBWFDOD-UHFFFAOYSA-N
XLogP1.72
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 71809313
1-[1-[2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153899
3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590085
3-chloro-N-[2-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 121155106
2-(4-chlorophenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)ethanone
CID 90593744
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-chloro-N-[2-[4-(2,5-dioxoimidazolidin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 121160283
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 112995974
4-fluoro-3-methyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995681
3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90629021
4-cyclopentyloxy-3-fluoro-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 110312227
3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90590086

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide (CID 90593801) is 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide is O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CC(S(=O)(=O)C2CCCCC2)C1.
What is the InChIKey of 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
The InChIKey is DOHIOQWXBWFDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O5S2/c18-15-8-13(6-7-16(15)19)28(25,26)20-9-17(22)21-10-14(11-21)27(23,24)12-4-2-1-3-5-12/h6-8,12,14,20H,1-5,9-11H2.
What are the key properties of 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide has a molecular weight of 452.96 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90593801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).