cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C20H28N2O5S — CID 9230282

IUPACcis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@H]3C[C@H]3C)CC2)c(C)c1
InChIInChI=1S/C20H28N2O5S/c1-13-9-15(3)19(16(4)10-13)28(25,26)22-7-5-21(6-8-22)18(23)12-27-20(24)17-11-14(17)2/h9-10,14,17H,5-8,11-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyBWFVCWJNVWLNMD-PBHICJAKSA-N
MW408.52 g/mol
LogP1.64
Rot. Bonds5

About cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230282) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230282
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Namecis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@H]3C[C@H]3C)CC2)c(C)c1
InChIInChI=1S/C20H28N2O5S/c1-13-9-15(3)19(16(4)10-13)28(25,26)22-7-5-21(6-8-22)18(23)12-27-20(24)17-11-14(17)2/h9-10,14,17H,5-8,11-12H2,1-4H3/t14-,17+/m1/s1
InChIKeyBWFVCWJNVWLNMD-PBHICJAKSA-N
XLogP1.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
2-phenoxy-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 71904260
1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817632
cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
cis-[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 27213504
[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 9202129

Frequently Asked Questions

What is the IUPAC name of cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 9230282) is cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@H]3C[C@H]3C)CC2)c(C)c1.
What is the InChIKey of cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is BWFVCWJNVWLNMD-PBHICJAKSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-13-9-15(3)19(16(4)10-13)28(25,26)22-7-5-21(6-8-22)18(23)12-27-20(24)17-11-14(17)2/h9-10,14,17H,5-8,11-12H2,1-4H3/t14-,17+/m1/s1.
What are the key properties of cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 1.64, 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-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).