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

C24H25ClFN3O3S2 — CID 145406385

IUPAC3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(C)[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1ccc(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C24H25ClFN3O3S2/c1-29(2)22-5-3-4-19(16-6-8-17(26)9-7-16)20(22)13-32-23-11-10-18(12-21(23)25)34(30,31)28-24-14-33-15-27-24/h4,6-12,14-15,20,22,28H,3,5,13H2,1-2H3/t20?,22-/m1/s1
InChIKeyDDUAQOVIXYHPDN-LWMIZPGFSA-N
MW522.07 g/mol
LogP5.54
Rot. Bonds8

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

3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406385) has the molecular formula C24H25ClFN3O3S2 and a molecular weight of 522.07 g/mol. Its IUPAC name is 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145406385
Molecular FormulaC24H25ClFN3O3S2
Molecular Weight522.07 g/mol
Exact Mass521.10
IUPAC Name3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN(C)[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1ccc(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C24H25ClFN3O3S2/c1-29(2)22-5-3-4-19(16-6-8-17(26)9-7-16)20(22)13-32-23-11-10-18(12-21(23)25)34(30,31)28-24-14-33-15-27-24/h4,6-12,14-15,20,22,28H,3,5,13H2,1-2H3/t20?,22-/m1/s1
InChIKeyDDUAQOVIXYHPDN-LWMIZPGFSA-N
XLogP5.54
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
3-chloro-4-[[(1S)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylsulfanyl]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406484
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
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
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406591
5-chloro-4-[[2-(3,5-difluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406386
N-[4-[[6-amino-2-(4-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-3-chlorophenyl]sulfanyl-1,3-thiazol-4-amine
CID 145406417
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
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
acetamide;5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145406385) is 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN(C)[C@@H]1CCC=C(c2ccc(F)cc2)C1COc1ccc(S(=O)(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is DDUAQOVIXYHPDN-LWMIZPGFSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S2/c1-29(2)22-5-3-4-19(16-6-8-17(26)9-7-16)20(22)13-32-23-11-10-18(12-21(23)25)34(30,31)28-24-14-33-15-27-24/h4,6-12,14-15,20,22,28H,3,5,13H2,1-2H3/t20?,22-/m1/s1.
What are the key properties of 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 522.07 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).