(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone

C16H23ClN2O4S — CID 110804683

IUPAC(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(OC(C)C)c(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-4-24(21,22)19-9-7-18(8-10-19)16(20)13-5-6-15(14(17)11-13)23-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyLPVSSLJJGJMPFH-UHFFFAOYSA-N
MW374.89 g/mol
LogP2.23
Rot. Bonds5

About (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone

(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 110804683) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID110804683
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2ccc(OC(C)C)c(Cl)c2)CC1
InChIInChI=1S/C16H23ClN2O4S/c1-4-24(21,22)19-9-7-18(8-10-19)16(20)13-5-6-15(14(17)11-13)23-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3
InChIKeyLPVSSLJJGJMPFH-UHFFFAOYSA-N
XLogP2.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804844
1-[4-(3-chloro-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817215
(4-ethoxy-3-methylphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804678
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
(3-chloro-4-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 95970558
ethyl 2-[1'-(3-chloro-4-propan-2-yloxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2-oxoacetate
CID 142770216
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
CID 110803291
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 110804683) is (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2ccc(OC(C)C)c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is LPVSSLJJGJMPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S/c1-4-24(21,22)19-9-7-18(8-10-19)16(20)13-5-6-15(14(17)11-13)23-12(2)3/h5-6,11-12H,4,7-10H2,1-3H3.
What are the key properties of (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone?
(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 374.89 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 110804683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).