(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone

C16H23ClN2O4S — CID 110804844

IUPAC(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccc(OCC)c(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-3-11-24(21,22)19-9-7-18(8-10-19)16(20)13-5-6-15(23-4-2)14(17)12-13/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyCNBDRHGKMXSVPI-UHFFFAOYSA-N
MW374.89 g/mol
LogP2.24
Rot. Bonds6

About (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone

(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone (PubChem CID 110804844) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
PubChem CID110804844
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccc(OCC)c(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-3-11-24(21,22)19-9-7-18(8-10-19)16(20)13-5-6-15(23-4-2)14(17)12-13/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyCNBDRHGKMXSVPI-UHFFFAOYSA-N
XLogP2.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804828
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
CID 110803291
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804683
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 103754452
[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27563167
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27768598
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
(3,4-dichlorophenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869029
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone (CID 110804844) is (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone is CCCS(=O)(=O)N1CCN(C(=O)c2ccc(OCC)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CNBDRHGKMXSVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-3-11-24(21,22)19-9-7-18(8-10-19)16(20)13-5-6-15(23-4-2)14(17)12-13/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone has a molecular weight of 374.89 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 110804844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).