[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone

C19H29NO6S — CID 90590184

IUPAC[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)c(OC)c1OC
InChIInChI=1S/C19H29NO6S/c1-13(2)12-27(22,23)14-8-10-20(11-9-14)19(21)15-6-7-16(24-3)18(26-5)17(15)25-4/h6-7,13-14H,8-12H2,1-5H3
InChIKeyZGDSCOTWYXZDQK-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.39
Rot. Bonds7

About [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone

[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone (PubChem CID 90590184) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
PubChem CID90590184
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)c(OC)c1OC
InChIInChI=1S/C19H29NO6S/c1-13(2)12-27(22,23)14-8-10-20(11-9-14)19(21)15-6-7-16(24-3)18(26-5)17(15)25-4/h6-7,13-14H,8-12H2,1-5H3
InChIKeyZGDSCOTWYXZDQK-UHFFFAOYSA-N
XLogP2.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 43635827
(2-methoxy-3-pyridinyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590146
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590219
(2S)-2-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119342570
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 62069454
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
(4-cyclopropylidenepiperidin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 121187010
(4-phenylpiperazin-1-yl)-(2,3,4-trimethoxyphenyl)methanone
CID 7892809
[3-(aminomethyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone;hydrochloride
CID 119464967
1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 126814847

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The IUPAC name of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone (CID 90590184) is [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)c(OC)c1OC.
What is the InChIKey of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
The InChIKey is ZGDSCOTWYXZDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-13(2)12-27(22,23)14-8-10-20(11-9-14)19(21)15-6-7-16(24-3)18(26-5)17(15)25-4/h6-7,13-14H,8-12H2,1-5H3.
What are the key properties of [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone?
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone has a molecular weight of 399.51 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropylsulfonyl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone is sourced from PubChem (CID 90590184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).