tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

C24H29F3N2O6S — CID 58223218

IUPACtert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESCOc1cccc(S(=O)(=O)Cc2ccc(OC(F)(F)F)c(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C24H29F3N2O6S/c1-23(2,3)35-22(30)29-12-10-28(11-13-29)20-14-17(8-9-21(20)34-24(25,26)27)16-36(31,32)19-7-5-6-18(15-19)33-4/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyLCMUZYDYMVJISU-UHFFFAOYSA-N
MW530.57 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 58223218) has the molecular formula C24H29F3N2O6S and a molecular weight of 530.57 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
PubChem CID58223218
Molecular FormulaC24H29F3N2O6S
Molecular Weight530.57 g/mol
Exact Mass530.17
IUPAC Nametert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
SMILESCOc1cccc(S(=O)(=O)Cc2ccc(OC(F)(F)F)c(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=1S/C24H29F3N2O6S/c1-23(2,3)35-22(30)29-12-10-28(11-13-29)20-14-17(8-9-21(20)34-24(25,26)27)16-36(31,32)19-7-5-6-18(15-19)33-4/h5-9,14-15H,10-13,16H2,1-4H3
InChIKeyLCMUZYDYMVJISU-UHFFFAOYSA-N
XLogP4.62
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
CID 178027182
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
tert-butyl 4-[3-[[2-(3-methoxyphenyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 47038596
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 4-[2-[2-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperazine-1-carboxylate
CID 171115659
tert-butyl 4-[(6S)-6-[(3-chlorophenyl)sulfonylamino]-4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl]piperazine-1-carboxylate
CID 68957834
tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate
CID 151991692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate (CID 58223218) is tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is COc1cccc(S(=O)(=O)Cc2ccc(OC(F)(F)F)c(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1.
What is the InChIKey of tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is LCMUZYDYMVJISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O6S/c1-23(2,3)35-22(30)29-12-10-28(11-13-29)20-14-17(8-9-21(20)34-24(25,26)27)16-36(31,32)19-7-5-6-18(15-19)33-4/h5-9,14-15H,10-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 530.57 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(3-methoxyphenyl)sulfonylmethyl]-2-(trifluoromethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58223218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).