3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one

C24H28N2O4S — CID 78773157

IUPAC3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C24H28N2O4S/c1-30-22-8-4-5-19(17-22)9-12-24(27)25-13-15-26(16-14-25)31(28,29)23-11-10-20-6-2-3-7-21(20)18-23/h4-5,8-12,17-18H,2-3,6-7,13-16H2,1H3
InChIKeyRGZCWIFSGRTYAB-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.12
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one

3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 78773157) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID78773157
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1
InChIInChI=1S/C24H28N2O4S/c1-30-22-8-4-5-19(17-22)9-12-24(27)25-13-15-26(16-14-25)31(28,29)23-11-10-20-6-2-3-7-21(20)18-23/h4-5,8-12,17-18H,2-3,6-7,13-16H2,1H3
InChIKeyRGZCWIFSGRTYAB-UHFFFAOYSA-N
XLogP3.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 26466074
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 30861674
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 8641373
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one (CID 78773157) is 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one is COc1cccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RGZCWIFSGRTYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-30-22-8-4-5-19(17-22)9-12-24(27)25-13-15-26(16-14-25)31(28,29)23-11-10-20-6-2-3-7-21(20)18-23/h4-5,8-12,17-18H,2-3,6-7,13-16H2,1H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 440.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 78773157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).