4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride

C29H34FNO4S — CID 177256782

IUPAC4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OC(C(=O)N2CCC(c3ccccc3)CC2)c2ccc(S(=O)(=O)F)cc2)C1
InChIInChI=1S/C29H34FNO4S/c1-20(2)25-10-9-21(3)27(19-25)35-28(24-11-13-26(14-12-24)36(30,33)34)29(32)31-17-15-23(16-18-31)22-7-5-4-6-8-22/h4-9,11-14,23,25,27-28H,1,10,15-19H2,2-3H3/t25-,27-,28?/m1/s1
InChIKeyYWIRXWHOJKBSCK-ORJQHCMISA-N
MW511.66 g/mol
LogP6.11
Rot. Bonds7

About 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride

4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride (PubChem CID 177256782) has the molecular formula C29H34FNO4S and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
PubChem CID177256782
Molecular FormulaC29H34FNO4S
Molecular Weight511.66 g/mol
Exact Mass511.22
IUPAC Name4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
SMILESC=C(C)[C@@H]1CC=C(C)[C@H](OC(C(=O)N2CCC(c3ccccc3)CC2)c2ccc(S(=O)(=O)F)cc2)C1
InChIInChI=1S/C29H34FNO4S/c1-20(2)25-10-9-21(3)27(19-25)35-28(24-11-13-26(14-12-24)36(30,33)34)29(32)31-17-15-23(16-18-31)22-7-5-4-6-8-22/h4-9,11-14,23,25,27-28H,1,10,15-19H2,2-3H3/t25-,27-,28?/m1/s1
InChIKeyYWIRXWHOJKBSCK-ORJQHCMISA-N
XLogP6.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 24686114
(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide
CID 23243493
4-[1-[(2-Chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
CID 177256759
4-[1-[(2-Bromophenyl)methoxy]-2-morpholin-4-yl-2-oxoethyl]benzenesulfonyl fluoride
CID 177256767
4-[1-[(2-Bromophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
CID 177256769
4-[1-[(4-Chlorophenyl)methoxy]-2-morpholin-4-yl-2-oxoethyl]benzenesulfonyl fluoride
CID 177256778
4-[1-[(2-Chloro-5-fluorophenyl)methoxy]-2-morpholin-4-yl-2-oxoethyl]benzenesulfonyl fluoride
CID 177256779
[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate
CID 10671611
3,3,3-Trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447441
(2R)-3,3,3-trifluoro-2-methoxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 87469310
4-(4-Methylphenyl)sulfonyl-2-phenylmorpholin-3-one
CID 135030100
(5R)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-(phenylmethoxymethyl)-2,5-dihydropyridin-6-one
CID 154720256

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride (CID 177256782) is 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride is C=C(C)[C@@H]1CC=C(C)[C@H](OC(C(=O)N2CCC(c3ccccc3)CC2)c2ccc(S(=O)(=O)F)cc2)C1.
What is the InChIKey of 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The InChIKey is YWIRXWHOJKBSCK-ORJQHCMISA-N. The full InChI is InChI=1S/C29H34FNO4S/c1-20(2)25-10-9-21(3)27(19-25)35-28(24-11-13-26(14-12-24)36(30,33)34)29(32)31-17-15-23(16-18-31)22-7-5-4-6-8-22/h4-9,11-14,23,25,27-28H,1,10,15-19H2,2-3H3/t25-,27-,28?/m1/s1.
What are the key properties of 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride has a molecular weight of 511.66 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 177256782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).