3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one

C24H33Cl2NO3S — CID 58561675

IUPAC3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one
SMILESO=C(CCC1(N2CCC(S(=O)(=O)CC3CC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H33Cl2NO3S/c25-19-6-7-21(22(26)16-19)23(28)8-13-24(11-2-1-3-12-24)27-14-9-20(10-15-27)31(29,30)17-18-4-5-18/h6-7,16,18,20H,1-5,8-15,17H2
InChIKeyKTNKHAQVQQMUMJ-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.95
Rot. Bonds8

About 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one

3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one (PubChem CID 58561675) has the molecular formula C24H33Cl2NO3S and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one.

Molecular Properties

Compound Name3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one
PubChem CID58561675
Molecular FormulaC24H33Cl2NO3S
Molecular Weight486.51 g/mol
Exact Mass485.16
IUPAC Name3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one
SMILESO=C(CCC1(N2CCC(S(=O)(=O)CC3CC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H33Cl2NO3S/c25-19-6-7-21(22(26)16-19)23(28)8-13-24(11-2-1-3-12-24)27-14-9-20(10-15-27)31(29,30)17-18-4-5-18/h6-7,16,18,20H,1-5,8-15,17H2
InChIKeyKTNKHAQVQQMUMJ-UHFFFAOYSA-N
XLogP5.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158973463
2-cyclohexylsulfonyl-1-(2,4-dichlorophenyl)ethanone
CID 64637120
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
2,4-dichloro-N-[2-cyclopropyl-1-[4-(cyclopropylmethylsulfonyl)cyclohexyl]ethyl]benzamide
CID 69160804
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
1-(2,4-dichlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62025324
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
CID 158388078
2-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 63496419
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
2,4-dichloro-N-[[1-(cyclopropylmethyl)-4-propylsulfonylcyclohexyl]methyl]benzamide
CID 15951943
2-(3-aminopiperidin-1-yl)-1-(2,4-dichlorophenyl)ethanone
CID 62037871
(4-cyclopentylsulfonylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 110363728

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one?
The IUPAC name of 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one (CID 58561675) is 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one.
What is the SMILES notation for 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one?
The canonical SMILES for 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one is O=C(CCC1(N2CCC(S(=O)(=O)CC3CC3)CC2)CCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one?
The InChIKey is KTNKHAQVQQMUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2NO3S/c25-19-6-7-21(22(26)16-19)23(28)8-13-24(11-2-1-3-12-24)27-14-9-20(10-15-27)31(29,30)17-18-4-5-18/h6-7,16,18,20H,1-5,8-15,17H2.
What are the key properties of 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one?
3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one has a molecular weight of 486.51 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(cyclopropylmethylsulfonyl)piperidin-1-yl]cyclohexyl]-1-(2,4-dichlorophenyl)propan-1-one is sourced from PubChem (CID 58561675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).