trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C19H24N2O6S — CID 9230396

IUPACtrans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@@H]3C[C@H]3C)CC2)cc1
InChIInChI=1S/C19H24N2O6S/c1-13-11-17(13)19(24)27-12-18(23)20-7-9-21(10-8-20)28(25,26)16-5-3-15(4-6-16)14(2)22/h3-6,13,17H,7-12H2,1-2H3/t13-,17-/m1/s1
InChIKeySEPGNUAQJPCDSG-CXAGYDPISA-N
MW408.48 g/mol
LogP0.92
Rot. Bonds6

About trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230396) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230396
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Nametrans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@@H]3C[C@H]3C)CC2)cc1
InChIInChI=1S/C19H24N2O6S/c1-13-11-17(13)19(24)27-12-18(23)20-7-9-21(10-8-20)28(25,26)16-5-3-15(4-6-16)14(2)22/h3-6,13,17H,7-12H2,1-2H3/t13-,17-/m1/s1
InChIKeySEPGNUAQJPCDSG-CXAGYDPISA-N
XLogP0.92
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,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
cis-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230422
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
cis-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230370
cis-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230291
cis-[2-oxo-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230282
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-aminobutan-1-one;hydrochloride
CID 119685697
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 9011525
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-4-methoxybutan-1-one
CID 55757653
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574

Frequently Asked Questions

What is the IUPAC name of trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 9230396) is trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)[C@@H]3C[C@H]3C)CC2)cc1.
What is the InChIKey of trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is SEPGNUAQJPCDSG-CXAGYDPISA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-13-11-17(13)19(24)27-12-18(23)20-7-9-21(10-8-20)28(25,26)16-5-3-15(4-6-16)14(2)22/h3-6,13,17H,7-12H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).