cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C21H28N2O5S — CID 9230303

IUPACcis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H28N2O5S/c1-15-12-19(15)21(25)28-14-20(24)22-8-10-23(11-9-22)29(26,27)18-7-6-16-4-2-3-5-17(16)13-18/h6-7,13,15,19H,2-5,8-12,14H2,1H3/t15-,19+/m1/s1
InChIKeyPODZWTMYQSHWGN-BEFAXECRSA-N
MW420.53 g/mol
LogP1.60
Rot. Bonds5

About cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230303) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230303
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Namecis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C21H28N2O5S/c1-15-12-19(15)21(25)28-14-20(24)22-8-10-23(11-9-22)29(26,27)18-7-6-16-4-2-3-5-17(16)13-18/h6-7,13,15,19H,2-5,8-12,14H2,1H3/t15-,19+/m1/s1
InChIKeyPODZWTMYQSHWGN-BEFAXECRSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

cis-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230393
trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230392
[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
CID 9290831
cis-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230422
trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230396
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
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]-2-(4-methylphenoxy)ethanone
CID 8640845
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16575832
2-[(2R)-2-methylpiperidin-1-yl]-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 8623032
cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230282

Frequently Asked Questions

What is the IUPAC name of cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 9230303) is cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is PODZWTMYQSHWGN-BEFAXECRSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-15-12-19(15)21(25)28-14-20(24)22-8-10-23(11-9-22)29(26,27)18-7-6-16-4-2-3-5-17(16)13-18/h6-7,13,15,19H,2-5,8-12,14H2,1H3/t15-,19+/m1/s1.
What are the key properties of cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 420.53 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).