3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H20ClFN2O2S3 — CID 145406484

IUPAC3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1ccc(SC[C@H]2CCCC=C2c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C22H20ClFN2O2S3/c23-20-11-18(31(27,28)26-22-13-29-14-25-22)9-10-21(20)30-12-16-3-1-2-4-19(16)15-5-7-17(24)8-6-15/h4-11,13-14,16,26H,1-3,12H2/t16-/m1/s1
InChIKeyUMCCUXXOWWRDOM-MRXNPFEDSA-N
MW495.07 g/mol
LogP6.71
Rot. Bonds7

About 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406484) has the molecular formula C22H20ClFN2O2S3 and a molecular weight of 495.07 g/mol. Its IUPAC name is 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145406484
Molecular FormulaC22H20ClFN2O2S3
Molecular Weight495.07 g/mol
Exact Mass494.04
IUPAC Name3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1ccc(SC[C@H]2CCCC=C2c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C22H20ClFN2O2S3/c23-20-11-18(31(27,28)26-22-13-29-14-25-22)9-10-21(20)30-12-16-3-1-2-4-19(16)15-5-7-17(24)8-6-15/h4-11,13-14,16,26H,1-3,12H2/t16-/m1/s1
InChIKeyUMCCUXXOWWRDOM-MRXNPFEDSA-N
XLogP6.71
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.07
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R,6R)-6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
CID 145967768
4-[[(1R,6R)-6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride
CID 145969366
5-chloro-4-[[(1R,6R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
CID 145973060
US11174268, Example 125
CID 134585751
4-[2-(4-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87472210
4-[2-(4-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87472211
4-[2-(3-chloro-2-fluorophenyl)ethylsulfonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87473982
4-[2-(3-chlorophenyl)-1-fluoroethyl]sulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87473983
5-chloro-2-fluoro-4-(1-phenylethylsulfanyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585753
4-[(R)-amino(phenyl)methyl]sulfanyl-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602248
N-(4-benzylsulfanyl-5-chloro-2-fluorophenyl)sulfanyl-1,3-thiazol-2-amine
CID 134602253
4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406244

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145406484) is 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1ccc(SC[C@H]2CCCC=C2c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is UMCCUXXOWWRDOM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20ClFN2O2S3/c23-20-11-18(31(27,28)26-22-13-29-14-25-22)9-10-21(20)30-12-16-3-1-2-4-19(16)15-5-7-17(24)8-6-15/h4-11,13-14,16,26H,1-3,12H2/t16-/m1/s1.
What are the key properties of 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 495.07 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).