tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate

C25H33ClN2O4S — CID 68549046

IUPACtert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate
SMILESCC(C)S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-17(2)33(30,31)27-23-14-15-28(24(29)32-25(3,4)5)16-21(23)19-12-10-18(11-13-19)20-8-6-7-9-22(20)26/h6-13,17,21,23,27H,14-16H2,1-5H3/t21-,23+/m1/s1
InChIKeyLTHYJNOTARDORB-GGAORHGYSA-N
MW493.07 g/mol
LogP5.43
Rot. Bonds5

About tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate

tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate (PubChem CID 68549046) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate
PubChem CID68549046
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Nametert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate
SMILESCC(C)S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(-c2ccccc2Cl)cc1
InChIInChI=1S/C25H33ClN2O4S/c1-17(2)33(30,31)27-23-14-15-28(24(29)32-25(3,4)5)16-21(23)19-12-10-18(11-13-19)20-8-6-7-9-22(20)26/h6-13,17,21,23,27H,14-16H2,1-5H3/t21-,23+/m1/s1
InChIKeyLTHYJNOTARDORB-GGAORHGYSA-N
XLogP5.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
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CID 134278871
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
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CID 90717717
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tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 70999265
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CID 67000291
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid
CID 71082450
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate (CID 68549046) is tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate is CC(C)S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(-c2ccccc2Cl)cc1.
What is the InChIKey of tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate?
The InChIKey is LTHYJNOTARDORB-GGAORHGYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-17(2)33(30,31)27-23-14-15-28(24(29)32-25(3,4)5)16-21(23)19-12-10-18(11-13-19)20-8-6-7-9-22(20)26/h6-13,17,21,23,27H,14-16H2,1-5H3/t21-,23+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate?
tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate has a molecular weight of 493.07 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[4-(2-chlorophenyl)phenyl]-4-(propan-2-ylsulfonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 68549046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).