(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

C26H33FO5S — CID 58291879

IUPAC(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCOc1cc(C)c(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C26H33FO5S/c1-17(20-9-11-22(27)12-10-20)13-23(28)21-7-5-19(6-8-21)16-33(29,30)26-15-25(32-4)24(31-3)14-18(26)2/h9-12,14-15,17,19,21H,5-8,13,16H2,1-4H3/t17-,19?,21?/m0/s1
InChIKeyBOPVSYIJLDQOOO-OCDPCBSRSA-N
MW476.61 g/mol
LogP5.49
Rot. Bonds9

About (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 58291879) has the molecular formula C26H33FO5S and a molecular weight of 476.61 g/mol. Its IUPAC name is (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
PubChem CID58291879
Molecular FormulaC26H33FO5S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCOc1cc(C)c(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C26H33FO5S/c1-17(20-9-11-22(27)12-10-20)13-23(28)21-7-5-19(6-8-21)16-33(29,30)26-15-25(32-4)24(31-3)14-18(26)2/h9-12,14-15,17,19,21H,5-8,13,16H2,1-4H3/t17-,19?,21?/m0/s1
InChIKeyBOPVSYIJLDQOOO-OCDPCBSRSA-N
XLogP5.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one with MolForge

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Related Compounds

(3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291805
(3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one
CID 58291969
(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
CID 58291991
(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291898
(3S)-1-[4-[[4-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58292063
3-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 146388976
3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate
CID 11219324
N-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 110665818
N-(cyclopropylmethyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 35324081
2-(4,5-dimethoxy-2-methylphenyl)sulfonylethanol
CID 116852786
3-(4-aminophenyl)-1-cyclopentylbutan-1-one
CID 116612653
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (CID 58291879) is (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is COc1cc(C)c(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is BOPVSYIJLDQOOO-OCDPCBSRSA-N. The full InChI is InChI=1S/C26H33FO5S/c1-17(20-9-11-22(27)12-10-20)13-23(28)21-7-5-19(6-8-21)16-33(29,30)26-15-25(32-4)24(31-3)14-18(26)2/h9-12,14-15,17,19,21H,5-8,13,16H2,1-4H3/t17-,19?,21?/m0/s1.
What are the key properties of (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 476.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58291879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).