5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide

C24H24ClF2N3O4S — CID 145406366

IUPAC5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2ccon2)cc1Cl
InChIInChI=1S/C24H24ClF2N3O4S/c1-2-28-21-5-3-4-17(15-6-8-16(26)9-7-15)18(21)14-33-22-13-20(27)23(12-19(22)25)35(31,32)30-24-10-11-34-29-24/h4,6-13,18,21,28H,2-3,5,14H2,1H3,(H,29,30)
InChIKeyBQYJTXKVOHHPPY-UHFFFAOYSA-N
MW523.99 g/mol
LogP5.26
Rot. Bonds9

About 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide

5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 145406366) has the molecular formula C24H24ClF2N3O4S and a molecular weight of 523.99 g/mol. Its IUPAC name is 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID145406366
Molecular FormulaC24H24ClF2N3O4S
Molecular Weight523.99 g/mol
Exact Mass523.11
IUPAC Name5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide
SMILESCCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2ccon2)cc1Cl
InChIInChI=1S/C24H24ClF2N3O4S/c1-2-28-21-5-3-4-17(15-6-8-16(26)9-7-15)18(21)14-33-22-13-20(27)23(12-19(22)25)35(31,32)30-24-10-11-34-29-24/h4,6-13,18,21,28H,2-3,5,14H2,1H3,(H,29,30)
InChIKeyBQYJTXKVOHHPPY-UHFFFAOYSA-N
XLogP5.26
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.99
LogP ≤ 55.26
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
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
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
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-[[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-4-[[6-(ethylamino)-2-(3-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorobenzenethiol
CID 145406314
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
4-[[6-amino-2-(3-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406769
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
3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406635
4-[[6-amino-2-(3-chloro-4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide;N-[5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 145406454

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 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) is 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide is CCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2ccon2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is BQYJTXKVOHHPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N3O4S/c1-2-28-21-5-3-4-17(15-6-8-16(26)9-7-15)18(21)14-33-22-13-20(27)23(12-19(22)25)35(31,32)30-24-10-11-34-29-24/h4,6-13,18,21,28H,2-3,5,14H2,1H3,(H,29,30).
What are the key properties of 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide?
5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 523.99 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 145406366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).