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

C21H30N2O5S — CID 9230392

IUPACtrans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H30N2O5S/c1-15-13-18(15)20(25)28-14-19(24)22-9-11-23(12-10-22)29(26,27)17-7-5-16(6-8-17)21(2,3)4/h5-8,15,18H,9-14H2,1-4H3/t15-,18-/m1/s1
InChIKeyVBOCFBCPNKGANV-CRAIPNDOSA-N
MW422.55 g/mol
LogP2.02
Rot. Bonds5

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

trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 9230392) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID9230392
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Nametrans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H30N2O5S/c1-15-13-18(15)20(25)28-14-19(24)22-9-11-23(12-10-22)29(26,27)17-7-5-16(6-8-17)21(2,3)4/h5-8,15,18H,9-14H2,1-4H3/t15-,18-/m1/s1
InChIKeyVBOCFBCPNKGANV-CRAIPNDOSA-N
XLogP2.02
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-[2-[4-(4-tert-butylphenyl)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
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-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-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 9220162
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24687153
4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55399530
[(1S,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 9301315

Frequently Asked Questions

What is the IUPAC name of trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 9230392) is trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is VBOCFBCPNKGANV-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-15-13-18(15)20(25)28-14-19(24)22-9-11-23(12-10-22)29(26,27)17-7-5-16(6-8-17)21(2,3)4/h5-8,15,18H,9-14H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9230392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).