1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone

C20H29FO4S — CID 58144819

IUPAC1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H29FO4S/c1-20(2,3)26(23,24)13-14-5-8-16(9-6-14)18(22)12-15-7-10-19(25-4)17(21)11-15/h7,10-11,14,16H,5-6,8-9,12-13H2,1-4H3
InChIKeyRQTLNPQUCCXZNF-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.97
Rot. Bonds6

About 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone

1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 58144819) has the molecular formula C20H29FO4S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID58144819
Molecular FormulaC20H29FO4S
Molecular Weight384.51 g/mol
Exact Mass384.18
IUPAC Name1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H29FO4S/c1-20(2,3)26(23,24)13-14-5-8-16(9-6-14)18(22)12-15-7-10-19(25-4)17(21)11-15/h7,10-11,14,16H,5-6,8-9,12-13H2,1-4H3
InChIKeyRQTLNPQUCCXZNF-UHFFFAOYSA-N
XLogP3.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 58144819) is 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)C2CCC(CS(=O)(=O)C(C)(C)C)CC2)cc1F.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is RQTLNPQUCCXZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO4S/c1-20(2,3)26(23,24)13-14-5-8-16(9-6-14)18(22)12-15-7-10-19(25-4)17(21)11-15/h7,10-11,14,16H,5-6,8-9,12-13H2,1-4H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 384.51 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)cyclohexyl]-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 58144819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).