(3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one

C24H29FO4S — CID 58291969

IUPAC(3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one
SMILESCOc1ccc(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H29FO4S/c1-17(19-7-9-21(25)10-8-19)15-24(26)20-5-3-18(4-6-20)16-30(27,28)23-13-11-22(29-2)12-14-23/h7-14,17-18,20H,3-6,15-16H2,1-2H3/t17-,18?,20?/m0/s1
InChIKeyAXRQPBGCQCXSDH-ZJRDLVKKSA-N
MW432.56 g/mol
LogP5.18
Rot. Bonds8

About (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one

(3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one (PubChem CID 58291969) has the molecular formula C24H29FO4S and a molecular weight of 432.56 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one
PubChem CID58291969
Molecular FormulaC24H29FO4S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name(3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one
SMILESCOc1ccc(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C24H29FO4S/c1-17(19-7-9-21(25)10-8-19)15-24(26)20-5-3-18(4-6-20)16-30(27,28)23-13-11-22(29-2)12-14-23/h7-14,17-18,20H,3-6,15-16H2,1-2H3/t17-,18?,20?/m0/s1
InChIKeyAXRQPBGCQCXSDH-ZJRDLVKKSA-N
XLogP5.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-fluorophenyl)-1-[4-[[4-(2-fluorophenyl)phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
CID 58291991
(3S)-1-[4-[(2-fluoro-4,5-dimethoxyphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291805
(3S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
CID 58291879
(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
1-cyclopropyl-2-(4-methoxyphenyl)sulfonylethanone
CID 64642343
3-(4-fluorophenyl)-1-(1-methylpiperidin-4-yl)butan-1-one
CID 146388976
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609248
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
N-(2,3-dimethylcyclohexyl)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-methoxyphenyl)propanamide
CID 25041867
[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]methanamine;hydrochloride
CID 166176148
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methoxyphenyl)sulfonyl-2-methylpropan-1-one
CID 120656682

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one (CID 58291969) is (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one is COc1ccc(S(=O)(=O)CC2CCC(C(=O)C[C@H](C)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
The InChIKey is AXRQPBGCQCXSDH-ZJRDLVKKSA-N. The full InChI is InChI=1S/C24H29FO4S/c1-17(19-7-9-21(25)10-8-19)15-24(26)20-5-3-18(4-6-20)16-30(27,28)23-13-11-22(29-2)12-14-23/h7-14,17-18,20H,3-6,15-16H2,1-2H3/t17-,18?,20?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one?
(3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one has a molecular weight of 432.56 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-[4-[(4-methoxyphenyl)sulfonylmethyl]cyclohexyl]butan-1-one is sourced from PubChem (CID 58291969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).