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

C25H30F2O5S — CID 58291805

IUPAC(3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCOc1cc(F)c(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C25H30F2O5S/c1-16(18-8-10-20(26)11-9-18)12-22(28)19-6-4-17(5-7-19)15-33(29,30)25-14-24(32-3)23(31-2)13-21(25)27/h8-11,13-14,16-17,19H,4-7,12,15H2,1-3H3/t16-,17?,19?/m0/s1
InChIKeyIMMPLKNRVQYABL-MUYFXNHWSA-N
MW480.57 g/mol
LogP5.32
Rot. Bonds9

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

(3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 58291805) has the molecular formula C25H30F2O5S and a molecular weight of 480.57 g/mol. Its IUPAC name is (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
PubChem CID58291805
Molecular FormulaC25H30F2O5S
Molecular Weight480.57 g/mol
Exact Mass480.18
IUPAC Name(3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCOc1cc(F)c(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C25H30F2O5S/c1-16(18-8-10-20(26)11-9-18)12-22(28)19-6-4-17(5-7-19)15-33(29,30)25-14-24(32-3)23(31-2)13-21(25)27/h8-11,13-14,16-17,19H,4-7,12,15H2,1-3H3/t16-,17?,19?/m0/s1
InChIKeyIMMPLKNRVQYABL-MUYFXNHWSA-N
XLogP5.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291879
(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-[3-(2-aminoethyl)phenyl]phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58292063
(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291898
3-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 146388976
N-(cyclopropylmethyl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 35324081
3-(4-fluorophenyl)butanoyl 2,2-dimethylpropanoate
CID 11219324
1-cyclohexyl-3-(3-methoxyphenyl)butan-1-one
CID 123909157
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 119975991
3-(4-aminophenyl)-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116612828
N-(1-amino-2-cyclopropylpropan-2-yl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 119981715

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (CID 58291805) is (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is COc1cc(F)c(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is IMMPLKNRVQYABL-MUYFXNHWSA-N. The full InChI is InChI=1S/C25H30F2O5S/c1-16(18-8-10-20(26)11-9-18)12-22(28)19-6-4-17(5-7-19)15-33(29,30)25-14-24(32-3)23(31-2)13-21(25)27/h8-11,13-14,16-17,19H,4-7,12,15H2,1-3H3/t16-,17?,19?/m0/s1.
What are the key properties of (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
(3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 480.57 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58291805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).