3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

C17H24ClFN2O5S2 — CID 90590085

IUPAC3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClFN2O5S2/c1-12(2)11-27(23,24)13-5-7-21(8-6-13)17(22)10-20-28(25,26)14-3-4-16(19)15(18)9-14/h3-4,9,12-13,20H,5-8,10-11H2,1-2H3
InChIKeyYHVJSDMYZJWSKR-UHFFFAOYSA-N
MW454.97 g/mol
LogP1.82
Rot. Bonds7

About 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 90590085) has the molecular formula C17H24ClFN2O5S2 and a molecular weight of 454.97 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID90590085
Molecular FormulaC17H24ClFN2O5S2
Molecular Weight454.97 g/mol
Exact Mass454.08
IUPAC Name3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C17H24ClFN2O5S2/c1-12(2)11-27(23,24)13-5-7-21(8-6-13)17(22)10-20-28(25,26)14-3-4-16(19)15(18)9-14/h3-4,9,12-13,20H,5-8,10-11H2,1-2H3
InChIKeyYHVJSDMYZJWSKR-UHFFFAOYSA-N
XLogP1.82
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90590086
3-chloro-N-[2-[4-(2,5-dioxoimidazolidin-1-yl)piperidin-1-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 121160283
3-chloro-N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 90593801
3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 90586381
3-chloro-4-fluoro-N-[2-[4-(2-methyl-6-oxopyran-4-yl)oxypiperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90629021
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90589237
1-[1-[2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153899
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3,4-dichlorobenzenesulfonamide
CID 112991971
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112991969

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 90590085) is 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is CC(C)CS(=O)(=O)C1CCN(C(=O)CNS(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is YHVJSDMYZJWSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O5S2/c1-12(2)11-27(23,24)13-5-7-21(8-6-13)17(22)10-20-28(25,26)14-3-4-16(19)15(18)9-14/h3-4,9,12-13,20H,5-8,10-11H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 454.97 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 90590085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).