4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide

C19H22Cl2FNO3S2 — CID 54169080

IUPAC4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide
SMILESCC[S@@](=O)CCCC(C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22Cl2FNO3S2/c1-3-27(24)12-4-5-14(2)23(19-13-16(21)8-11-18(19)22)28(25,26)17-9-6-15(20)7-10-17/h6-11,13-14H,3-5,12H2,1-2H3/t14?,27-/m1/s1
InChIKeyOTTAOLDZSFPHJA-VNXKLFFKSA-N
MW466.43 g/mol
LogP5.27
Rot. Bonds9

About 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide

4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide (PubChem CID 54169080) has the molecular formula C19H22Cl2FNO3S2 and a molecular weight of 466.43 g/mol. Its IUPAC name is 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide
PubChem CID54169080
Molecular FormulaC19H22Cl2FNO3S2
Molecular Weight466.43 g/mol
Exact Mass465.04
IUPAC Name4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide
SMILESCC[S@@](=O)CCCC(C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22Cl2FNO3S2/c1-3-27(24)12-4-5-14(2)23(19-13-16(21)8-11-18(19)22)28(25,26)17-9-6-15(20)7-10-17/h6-11,13-14H,3-5,12H2,1-2H3/t14?,27-/m1/s1
InChIKeyOTTAOLDZSFPHJA-VNXKLFFKSA-N
XLogP5.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(2,5-difluorophenyl)-N-[(2R)-5-methylsulfinylpentan-2-yl]benzenesulfonamide
CID 23401714
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22275969
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
4-chloro-N-(2,5-dichlorophenyl)-N-(5-ethylsulfonylpentan-2-yl)benzenesulfonamide
CID 22275618
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
4-chloro-N-(2,5-dichlorophenyl)-N-[(2R)-5-(diethylsulfamoyl)pentan-2-yl]benzenesulfonamide
CID 23401687
(2R)-N-butyl-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanamide;methane
CID 157477834
N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 139932054
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate
CID 58582895
N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70091590

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide (CID 54169080) is 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide is CC[S@@](=O)CCCC(C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide?
The InChIKey is OTTAOLDZSFPHJA-VNXKLFFKSA-N. The full InChI is InChI=1S/C19H22Cl2FNO3S2/c1-3-27(24)12-4-5-14(2)23(19-13-16(21)8-11-18(19)22)28(25,26)17-9-6-15(20)7-10-17/h6-11,13-14H,3-5,12H2,1-2H3/t14?,27-/m1/s1.
What are the key properties of 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide?
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide has a molecular weight of 466.43 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-chloro-2-fluorophenyl)-N-[5-[(R)-ethylsulfinyl]pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 54169080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).