2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid

C22H22F3NO4S — CID 174823027

IUPAC2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid
SMILESCC1(N)CCC(c2ccc(C(C(=O)O)=C(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22F3NO4S/c1-21(26)10-12-22(13-11-21,31(29,30)17-8-6-16(23)7-9-17)15-4-2-14(3-5-15)18(19(24)25)20(27)28/h2-9H,10-13,26H2,1H3,(H,27,28)
InChIKeyUHLIUVWZPMVLGU-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.48
Rot. Bonds5

About 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid

2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid (PubChem CID 174823027) has the molecular formula C22H22F3NO4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid
PubChem CID174823027
Molecular FormulaC22H22F3NO4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid
SMILESCC1(N)CCC(c2ccc(C(C(=O)O)=C(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22F3NO4S/c1-21(26)10-12-22(13-11-21,31(29,30)17-8-6-16(23)7-9-17)15-4-2-14(3-5-15)18(19(24)25)20(27)28/h2-9H,10-13,26H2,1H3,(H,27,28)
InChIKeyUHLIUVWZPMVLGU-UHFFFAOYSA-N
XLogP4.48
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-1-methylcyclohexan-1-amine
CID 118209359
3,3-difluoro-2-[4-[(3R)-3-(4-fluorophenyl)sulfonylpyrrol-3-yl]phenyl]prop-2-enoic acid
CID 174821517
2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-ol
CID 174968414
1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene
CID 717500
(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217589
(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
CID 174821526
1-(4-fluorophenyl)sulfonylcyclobutan-1-amine
CID 174823829
1-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 43519379
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
CID 43519383
1-[(1S,3R)-1-(4-fluorophenyl)sulfonyl-3-methylcyclopentyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene
CID 144882080
3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclobutan-1-amine;hydrochloride
CID 122669304

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid?
The IUPAC name of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid (CID 174823027) is 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid.
What is the SMILES notation for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid?
The canonical SMILES for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid is CC1(N)CCC(c2ccc(C(C(=O)O)=C(F)F)cc2)(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid?
The InChIKey is UHLIUVWZPMVLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4S/c1-21(26)10-12-22(13-11-21,31(29,30)17-8-6-16(23)7-9-17)15-4-2-14(3-5-15)18(19(24)25)20(27)28/h2-9H,10-13,26H2,1H3,(H,27,28).
What are the key properties of 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid?
2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid has a molecular weight of 453.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-amino-1-(4-fluorophenyl)sulfonyl-4-methylcyclohexyl]phenyl]-3,3-difluoroprop-2-enoic acid is sourced from PubChem (CID 174823027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).