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

C23H22ClF2N3O4S — CID 145406585

IUPAC4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(Cl)c(OCC3C(c4ccc(F)cc4)=CCCC3N)cc2F)no1
InChIInChI=1S/C23H22ClF2N3O4S/c1-13-9-23(28-33-13)29-34(30,31)22-10-18(24)21(11-19(22)26)32-12-17-16(3-2-4-20(17)27)14-5-7-15(25)8-6-14/h3,5-11,17,20H,2,4,12,27H2,1H3,(H,28,29)
InChIKeyLPQBRJOBFHHENL-UHFFFAOYSA-N
MW509.96 g/mol
LogP4.92
Rot. Bonds7

About 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

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 (PubChem CID 145406585) has the molecular formula C23H22ClF2N3O4S and a molecular weight of 509.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID145406585
Molecular FormulaC23H22ClF2N3O4S
Molecular Weight509.96 g/mol
Exact Mass509.10
IUPAC Name4-[[6-amino-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(Cl)c(OCC3C(c4ccc(F)cc4)=CCCC3N)cc2F)no1
InChIInChI=1S/C23H22ClF2N3O4S/c1-13-9-23(28-33-13)29-34(30,31)22-10-18(24)21(11-19(22)26)32-12-17-16(3-2-4-20(17)27)14-5-7-15(25)8-6-14/h3,5-11,17,20H,2,4,12,27H2,1H3,(H,28,29)
InChIKeyLPQBRJOBFHHENL-UHFFFAOYSA-N
XLogP4.92
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.96
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(3-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406769
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
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
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-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406505
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-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 145406504
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-chloro-3-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NS(=O)(=O)c2cc(Cl)c(OCC3C(c4ccc(F)cc4)=CCCC3N)cc2F)no1.
What is the InChIKey of 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?
The InChIKey is LPQBRJOBFHHENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O4S/c1-13-9-23(28-33-13)29-34(30,31)22-10-18(24)21(11-19(22)26)32-12-17-16(3-2-4-20(17)27)14-5-7-15(25)8-6-14/h3,5-11,17,20H,2,4,12,27H2,1H3,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 509.96 g/mol, XLogP of 4.92, 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)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 145406585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).