5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H20ClF2N3O2S2 — CID 145406591

IUPAC5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC2CCCC=C2c2ccc(F)cc2)cc1F
InChIInChI=1S/C22H20ClF2N3O2S2/c23-18-9-21(32(29,30)28-22-12-31-13-27-22)19(25)10-20(18)26-11-15-3-1-2-4-17(15)14-5-7-16(24)8-6-14/h4-10,12-13,15,26,28H,1-3,11H2
InChIKeyVHDFGWKFAFITOG-UHFFFAOYSA-N
MW496.00 g/mol
LogP6.17
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406591) has the molecular formula C22H20ClF2N3O2S2 and a molecular weight of 496.00 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145406591
Molecular FormulaC22H20ClF2N3O2S2
Molecular Weight496.00 g/mol
Exact Mass495.07
IUPAC Name5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC2CCCC=C2c2ccc(F)cc2)cc1F
InChIInChI=1S/C22H20ClF2N3O2S2/c23-18-9-21(32(29,30)28-22-12-31-13-27-22)19(25)10-20(18)26-11-15-3-1-2-4-17(15)14-5-7-16(24)8-6-14/h4-10,12-13,15,26,28H,1-3,11H2
InChIKeyVHDFGWKFAFITOG-UHFFFAOYSA-N
XLogP6.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406397
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
CID 145406396
4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406475
5-chloro-4-[[2-(3,5-difluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406386
3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406484
4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406682
5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406505
5-chloro-4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585564
2,5-difluoro-4-[[(1R,6R)-2-(4-fluorophenyl)-6-(methylamino)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406295
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406758
N-[[(3S)-1-[2-[2-chloro-5-fluoro-4-(1,3-thiazol-4-ylsulfamoyl)anilino]-5-fluorophenyl]pyrrolidin-3-yl]methyl]acetamide
CID 155016857

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145406591) is 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(NCC2CCCC=C2c2ccc(F)cc2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is VHDFGWKFAFITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2S2/c23-18-9-21(32(29,30)28-22-12-31-13-27-22)19(25)10-20(18)26-11-15-3-1-2-4-17(15)14-5-7-16(24)8-6-14/h4-10,12-13,15,26,28H,1-3,11H2.
What are the key properties of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 496.00 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).