tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate

C24H29NO6S — CID 139989206

IUPACtert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C24H29NO6S/c1-24(2,3)31-23(27)25-15-13-21(14-16-25)32(28,29)20-11-9-18(10-12-20)17-5-7-19(8-6-17)22(26)30-4/h5-12,21H,13-16H2,1-4H3
InChIKeyAEIUMJMEWRAETN-UHFFFAOYSA-N
MW459.56 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 139989206) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID139989206
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Nametert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1
InChIInChI=1S/C24H29NO6S/c1-24(2,3)31-23(27)25-15-13-21(14-16-25)32(28,29)20-11-9-18(10-12-20)17-5-7-19(8-6-17)22(26)30-4/h5-12,21H,13-16H2,1-4H3
InChIKeyAEIUMJMEWRAETN-UHFFFAOYSA-N
XLogP4.31
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989216
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 163934075
tert-butyl 4-[cyclopropyl-[4-[4-(methylsulfamoyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 118300931
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[cyclopropyl-[4-(4-sulfamoylphenyl)benzoyl]amino]piperidine-1-carboxylate
CID 118300930
sodium;tert-butyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]piperidine-1-carboxylate;ethanol;4-[5-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfonylmethyl]-1,3-oxazol-2-yl]benzoic acid;hydroxide
CID 158063290
tert-butyl 4-(2-cyanophenyl)sulfonylpiperidine-1-carboxylate
CID 53404123
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate (CID 139989206) is tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate is COC(=O)c1ccc(-c2ccc(S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is AEIUMJMEWRAETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-24(2,3)31-23(27)25-15-13-21(14-16-25)32(28,29)20-11-9-18(10-12-20)17-5-7-19(8-6-17)22(26)30-4/h5-12,21H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 459.56 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 139989206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).