[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate

C21H28N2O5S — CID 9290831

IUPAC[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H28N2O5S/c1-16(2)13-21(25)28-15-20(24)22-9-11-23(12-10-22)29(26,27)19-8-7-17-5-3-4-6-18(17)14-19/h7-8,13-14H,3-6,9-12,15H2,1-2H3
InChIKeySVMUCZSIJPDAPD-UHFFFAOYSA-N
MW420.53 g/mol
LogP1.91
Rot. Bonds5

About [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate

[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate (PubChem CID 9290831) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
PubChem CID9290831
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H28N2O5S/c1-16(2)13-21(25)28-15-20(24)22-9-11-23(12-10-22)29(26,27)19-8-7-17-5-3-4-6-18(17)14-19/h7-8,13-14H,3-6,9-12,15H2,1-2H3
InChIKeySVMUCZSIJPDAPD-UHFFFAOYSA-N
XLogP1.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575832
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
2-(2-methoxy-4-methylphenoxy)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 31137141
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate (CID 9290831) is [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate?
The InChIKey is SVMUCZSIJPDAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-16(2)13-21(25)28-15-20(24)22-9-11-23(12-10-22)29(26,27)19-8-7-17-5-3-4-6-18(17)14-19/h7-8,13-14H,3-6,9-12,15H2,1-2H3.
What are the key properties of [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate?
[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate has a molecular weight of 420.53 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 9290831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).