3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide

C15H20ClFN2O5S2 — CID 90586381

IUPAC3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C15H20ClFN2O5S2/c1-10(15(20)19-7-5-11(6-8-19)25(2,21)22)18-26(23,24)12-3-4-14(17)13(16)9-12/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyJKYQPNHEOAODRS-UHFFFAOYSA-N
MW426.92 g/mol
LogP1.18
Rot. Bonds5

About 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide

3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide (PubChem CID 90586381) has the molecular formula C15H20ClFN2O5S2 and a molecular weight of 426.92 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
PubChem CID90586381
Molecular FormulaC15H20ClFN2O5S2
Molecular Weight426.92 g/mol
Exact Mass426.05
IUPAC Name3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C15H20ClFN2O5S2/c1-10(15(20)19-7-5-11(6-8-19)25(2,21)22)18-26(23,24)12-3-4-14(17)13(16)9-12/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyJKYQPNHEOAODRS-UHFFFAOYSA-N
XLogP1.18
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94797865
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000
3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590085
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
2,6-dichloro-N-[1-(3-methylsulfonylpyrrolidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 90586861
3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90590086
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
2,5-dichloro-N-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 126392685
4-chloro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 40811378
(2R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 8802546
3-chloro-4-methoxy-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 29105745
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119485391

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide (CID 90586381) is 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
The InChIKey is JKYQPNHEOAODRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O5S2/c1-10(15(20)19-7-5-11(6-8-19)25(2,21)22)18-26(23,24)12-3-4-14(17)13(16)9-12/h3-4,9-11,18H,5-8H2,1-2H3.
What are the key properties of 3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide has a molecular weight of 426.92 g/mol, XLogP of 1.18, 5 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-[1-(4-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90586381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).