cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

C17H21FN2O5S — CID 9230370

IUPACcis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H21FN2O5S/c1-12-9-15(12)17(22)25-11-16(21)19-5-7-20(8-6-19)26(23,24)14-4-2-3-13(18)10-14/h2-4,10,12,15H,5-9,11H2,1H3/t12-,15+/m0/s1
InChIKeyNZOPNOYVORSLTN-SWLSCSKDSA-N
MW384.43 g/mol
LogP0.86
Rot. Bonds5

About cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230370) has the molecular formula C17H21FN2O5S and a molecular weight of 384.43 g/mol. Its IUPAC name is cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID9230370
Molecular FormulaC17H21FN2O5S
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Namecis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESC[C@H]1C[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H21FN2O5S/c1-12-9-15(12)17(22)25-11-16(21)19-5-7-20(8-6-19)26(23,24)14-4-2-3-13(18)10-14/h2-4,10,12,15H,5-9,11H2,1H3/t12-,15+/m0/s1
InChIKeyNZOPNOYVORSLTN-SWLSCSKDSA-N
XLogP0.86
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 9016889
cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
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-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230396
cis-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230422
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 9199359
cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230282
2-(2,5-dimethylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9094602
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541

Frequently Asked Questions

What is the IUPAC name of cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 9230370) is cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is C[C@H]1C[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is NZOPNOYVORSLTN-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21FN2O5S/c1-12-9-15(12)17(22)25-11-16(21)19-5-7-20(8-6-19)26(23,24)14-4-2-3-13(18)10-14/h2-4,10,12,15H,5-9,11H2,1H3/t12-,15+/m0/s1.
What are the key properties of cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).