[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone

C18H21ClN2O5S2 — CID 27768598

IUPAC[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC
InChIInChI=1S/C18H21ClN2O5S2/c1-3-26-14-5-4-13(12-15(14)25-2)18(22)20-8-10-21(11-9-20)28(23,24)17-7-6-16(19)27-17/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRNNXPEFMNXTAFF-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.96
Rot. Bonds6

About [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone

[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone (PubChem CID 27768598) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
PubChem CID27768598
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC
InChIInChI=1S/C18H21ClN2O5S2/c1-3-26-14-5-4-13(12-15(14)25-2)18(22)20-8-10-21(11-9-20)28(23,24)17-7-6-16(19)27-17/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRNNXPEFMNXTAFF-UHFFFAOYSA-N
XLogP2.96
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 27563167
4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carboxamide
CID 27534697
[4-(aminomethyl)phenyl]-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 119268885
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 27768699
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 55445592
methyl 4-(3-chloro-4-ethoxybenzoyl)piperazine-1-carboxylate
CID 110803291
(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804844
(3,4-diethoxyphenyl)-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2674291
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 6737075
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 7944521
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805258

Frequently Asked Questions

What is the IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone?
The IUPAC name of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone (CID 27768598) is [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone?
The canonical SMILES for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone is CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1OC.
What is the InChIKey of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone?
The InChIKey is RNNXPEFMNXTAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-3-26-14-5-4-13(12-15(14)25-2)18(22)20-8-10-21(11-9-20)28(23,24)17-7-6-16(19)27-17/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone?
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone has a molecular weight of 444.96 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone is sourced from PubChem (CID 27768598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).