tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C24H30ClNO5S — CID 134954130

IUPACtert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3cccc(Cl)c3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1
InChIInChI=1S/C24H30ClNO5S/c1-16-9-11-19(12-10-16)32(29,30)26-14-20(17-7-6-8-18(25)13-17)21(24(5,28)15-26)22(27)31-23(2,3)4/h6-13,20-21,28H,14-15H2,1-5H3/t20-,21+,24-/m1/s1
InChIKeyNSJUDEGSCJXNRK-ZFGGDYGUSA-N
MW480.03 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 134954130) has the molecular formula C24H30ClNO5S and a molecular weight of 480.03 g/mol. Its IUPAC name is tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID134954130
Molecular FormulaC24H30ClNO5S
Molecular Weight480.03 g/mol
Exact Mass479.15
IUPAC Nametert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3cccc(Cl)c3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1
InChIInChI=1S/C24H30ClNO5S/c1-16-9-11-19(12-10-16)32(29,30)26-14-20(17-7-6-8-18(25)13-17)21(24(5,28)15-26)22(27)31-23(2,3)4/h6-13,20-21,28H,14-15H2,1-5H3/t20-,21+,24-/m1/s1
InChIKeyNSJUDEGSCJXNRK-ZFGGDYGUSA-N
XLogP4.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 134954130) is tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@H](c3cccc(Cl)c3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1.
What is the InChIKey of tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is NSJUDEGSCJXNRK-ZFGGDYGUSA-N. The full InChI is InChI=1S/C24H30ClNO5S/c1-16-9-11-19(12-10-16)32(29,30)26-14-20(17-7-6-8-18(25)13-17)21(24(5,28)15-26)22(27)31-23(2,3)4/h6-13,20-21,28H,14-15H2,1-5H3/t20-,21+,24-/m1/s1.
What are the key properties of tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 480.03 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5S)-5-(3-chlorophenyl)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 134954130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).