(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

C28H33FN2O3S — CID 58291898

IUPAC(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCc1ncc(-c2ccc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2)n1C
InChIInChI=1S/C28H33FN2O3S/c1-19(22-8-12-25(29)13-9-22)16-28(32)24-6-4-21(5-7-24)18-35(33,34)26-14-10-23(11-15-26)27-17-30-20(2)31(27)3/h8-15,17,19,21,24H,4-7,16,18H2,1-3H3/t19-,21?,24?/m0/s1
InChIKeyNXWRFFOIMWDTOI-RNQSCQIESA-N
MW496.65 g/mol
LogP5.88
Rot. Bonds8

About (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 58291898) has the molecular formula C28H33FN2O3S and a molecular weight of 496.65 g/mol. Its IUPAC name is (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
PubChem CID58291898
Molecular FormulaC28H33FN2O3S
Molecular Weight496.65 g/mol
Exact Mass496.22
IUPAC Name(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCc1ncc(-c2ccc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2)n1C
InChIInChI=1S/C28H33FN2O3S/c1-19(22-8-12-25(29)13-9-22)16-28(32)24-6-4-21(5-7-24)18-35(33,34)26-14-10-23(11-15-26)27-17-30-20(2)31(27)3/h8-15,17,19,21,24H,4-7,16,18H2,1-3H3/t19-,21?,24?/m0/s1
InChIKeyNXWRFFOIMWDTOI-RNQSCQIESA-N
XLogP5.88
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (CID 58291898) is (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is Cc1ncc(-c2ccc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2)n1C.
What is the InChIKey of (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is NXWRFFOIMWDTOI-RNQSCQIESA-N. The full InChI is InChI=1S/C28H33FN2O3S/c1-19(22-8-12-25(29)13-9-22)16-28(32)24-6-4-21(5-7-24)18-35(33,34)26-14-10-23(11-15-26)27-17-30-20(2)31(27)3/h8-15,17,19,21,24H,4-7,16,18H2,1-3H3/t19-,21?,24?/m0/s1.
What are the key properties of (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
(3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 496.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[4-(2,3-dimethylimidazol-4-yl)phenyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58291898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).