4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H24F3N3O3S2 — CID 145406603

IUPAC4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCN[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C24H24F3N3O3S2/c1-2-28-21-5-3-4-17(15-6-8-16(25)9-7-15)18(21)14-33-22-12-20(27)23(13-19(22)26)35(31,32)30-24-29-10-11-34-24/h4,6-13,18,21,28H,2-3,5,14H2,1H3,(H,29,30)/t18?,21-/m1/s1
InChIKeyRYSRGHJGEKZMOD-BDPMCISCSA-N
MW523.60 g/mol
LogP5.21
Rot. Bonds9

About 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 145406603) has the molecular formula C24H24F3N3O3S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID145406603
Molecular FormulaC24H24F3N3O3S2
Molecular Weight523.60 g/mol
Exact Mass523.12
IUPAC Name4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCN[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C24H24F3N3O3S2/c1-2-28-21-5-3-4-17(15-6-8-16(25)9-7-15)18(21)14-33-22-12-20(27)23(13-19(22)26)35(31,32)30-24-29-10-11-34-24/h4,6-13,18,21,28H,2-3,5,14H2,1H3,(H,29,30)/t18?,21-/m1/s1
InChIKeyRYSRGHJGEKZMOD-BDPMCISCSA-N
XLogP5.21
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 145406580
5-chloro-N-(3-chloro-1,2,4-thiadiazol-5-yl)-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenesulfonamide
CID 145406690
3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406635
5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 145406366
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-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406758
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
CID 145406396
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406397
5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438274
4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 145406585
5-[(cyclopropylamino)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031635
5-chloro-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol
CID 145406314

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 145406603) is 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCN[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F.
What is the InChIKey of 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RYSRGHJGEKZMOD-BDPMCISCSA-N. The full InChI is InChI=1S/C24H24F3N3O3S2/c1-2-28-21-5-3-4-17(15-6-8-16(25)9-7-15)18(21)14-33-22-12-20(27)23(13-19(22)26)35(31,32)30-24-29-10-11-34-24/h4,6-13,18,21,28H,2-3,5,14H2,1H3,(H,29,30)/t18?,21-/m1/s1.
What are the key properties of 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 523.60 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 145406603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).