4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C23H22ClF2N3O3S2 — CID 145406682

IUPAC4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC1(N)CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C23H22ClF2N3O3S2/c1-23(27)8-2-3-16(14-4-6-15(25)7-5-14)17(23)11-32-20-10-19(26)21(9-18(20)24)34(30,31)29-22-12-33-13-28-22/h3-7,9-10,12-13,17,29H,2,8,11,27H2,1H3
InChIKeyMPCJWWLEDWLJQR-UHFFFAOYSA-N
MW526.03 g/mol
LogP5.47
Rot. Bonds7

About 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406682) has the molecular formula C23H22ClF2N3O3S2 and a molecular weight of 526.03 g/mol. Its IUPAC name is 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145406682
Molecular FormulaC23H22ClF2N3O3S2
Molecular Weight526.03 g/mol
Exact Mass525.08
IUPAC Name4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCC1(N)CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C23H22ClF2N3O3S2/c1-23(27)8-2-3-16(14-4-6-15(25)7-5-14)17(23)11-32-20-10-19(26)21(9-18(20)24)34(30,31)29-22-12-33-13-28-22/h3-7,9-10,12-13,17,29H,2,8,11,27H2,1H3
InChIKeyMPCJWWLEDWLJQR-UHFFFAOYSA-N
XLogP5.47
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide with MolForge

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Related Compounds

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-4-[[2-(3,5-difluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406386
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406591
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
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-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406758
5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406749
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406385
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
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
4-[[6-amino-2-(4-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406475
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 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 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) is 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CC1(N)CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is MPCJWWLEDWLJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O3S2/c1-23(27)8-2-3-16(14-4-6-15(25)7-5-14)17(23)11-32-20-10-19(26)21(9-18(20)24)34(30,31)29-22-12-33-13-28-22/h3-7,9-10,12-13,17,29H,2,8,11,27H2,1H3.
What are the key properties of 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 526.03 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).