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

C24H27ClF2N4O2S2 — CID 145406396

IUPAC5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
SMILESCCN.O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCC=C2c2ccc(F)cc2)cc1F
InChIInChI=1S/C22H20ClF2N3O2S2.C2H7N/c23-18-11-21(32(29,30)28-22-26-9-10-31-22)19(25)12-20(18)27-13-15-3-1-2-4-17(15)14-5-7-16(24)8-6-14;1-2-3/h4-12,15,27H,1-3,13H2,(H,26,28);2-3H2,1H3
InChIKeyQHHPLCJALHPFGB-UHFFFAOYSA-N
MW541.09 g/mol
LogP6.14
Rot. Bonds7

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

5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine (PubChem CID 145406396) has the molecular formula C24H27ClF2N4O2S2 and a molecular weight of 541.09 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
PubChem CID145406396
Molecular FormulaC24H27ClF2N4O2S2
Molecular Weight541.09 g/mol
Exact Mass540.12
IUPAC Name5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
SMILESCCN.O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCC=C2c2ccc(F)cc2)cc1F
InChIInChI=1S/C22H20ClF2N3O2S2.C2H7N/c23-18-11-21(32(29,30)28-22-26-9-10-31-22)19(25)12-20(18)27-13-15-3-1-2-4-17(15)14-5-7-16(24)8-6-14;1-2-3/h4-12,15,27H,1-3,13H2,(H,26,28);2-3H2,1H3
InChIKeyQHHPLCJALHPFGB-UHFFFAOYSA-N
XLogP6.14
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.09
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-4-yl)benzenesulfonamide
CID 145406591
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-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477150
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066
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-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
4-[[(3aR,6aS)-2-[[(2S)-pyrrolidin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522463

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-2-yl)benzenesulfonamide;ethanamine?
The IUPAC name of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine (CID 145406396) is 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine?
The canonical SMILES for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine is CCN.O=S(=O)(Nc1nccs1)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-2-yl)benzenesulfonamide;ethanamine?
The InChIKey is QHHPLCJALHPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N3O2S2.C2H7N/c23-18-11-21(32(29,30)28-22-26-9-10-31-22)19(25)12-20(18)27-13-15-3-1-2-4-17(15)14-5-7-16(24)8-6-14;1-2-3/h4-12,15,27H,1-3,13H2,(H,26,28);2-3H2,1H3.
What are the key properties of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine?
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine has a molecular weight of 541.09 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-2-yl)benzenesulfonamide;ethanamine is sourced from PubChem (CID 145406396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).