3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H26ClFN4O2S2 — CID 145406635

IUPAC3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCNC1CCC=C(c2ccc(F)cc2)C1CNc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C24H26ClFN4O2S2/c1-2-27-22-5-3-4-19(16-6-8-17(26)9-7-16)20(22)15-29-23-11-10-18(14-21(23)25)34(31,32)30-24-28-12-13-33-24/h4,6-14,20,22,27,29H,2-3,5,15H2,1H3,(H,28,30)
InChIKeyXJIQUZAGSXIMBF-UHFFFAOYSA-N
MW521.08 g/mol
LogP5.62
Rot. Bonds9

About 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 145406635) has the molecular formula C24H26ClFN4O2S2 and a molecular weight of 521.08 g/mol. Its IUPAC name is 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID145406635
Molecular FormulaC24H26ClFN4O2S2
Molecular Weight521.08 g/mol
Exact Mass520.12
IUPAC Name3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCNC1CCC=C(c2ccc(F)cc2)C1CNc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C24H26ClFN4O2S2/c1-2-27-22-5-3-4-19(16-6-8-17(26)9-7-16)20(22)15-29-23-11-10-18(14-21(23)25)34(31,32)30-24-28-12-13-33-24/h4,6-14,20,22,27,29H,2-3,5,15H2,1H3,(H,28,30)
InChIKeyXJIQUZAGSXIMBF-UHFFFAOYSA-N
XLogP5.62
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.08
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-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
5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438274
4-chloro-3-[(cyclopropylamino)methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031911
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723
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
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406385

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 145406635) is 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCNC1CCC=C(c2ccc(F)cc2)C1CNc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is XJIQUZAGSXIMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O2S2/c1-2-27-22-5-3-4-19(16-6-8-17(26)9-7-16)20(22)15-29-23-11-10-18(14-21(23)25)34(31,32)30-24-28-12-13-33-24/h4,6-14,20,22,27,29H,2-3,5,15H2,1H3,(H,28,30).
What are the key properties of 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 521.08 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 145406635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).