tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

C18H27ClN2O4S — CID 97173543

IUPACtert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CNS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-11-5-4-6-16(21)12-20-26(23,24)13-14-7-9-15(19)10-8-14/h7-10,16,20H,4-6,11-13H2,1-3H3/t16-/m1/s1
InChIKeyOFMSOYYPHVPKBD-MRXNPFEDSA-N
MW402.94 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 97173543) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID97173543
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Nametert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1CNS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-11-5-4-6-16(21)12-20-26(23,24)13-14-7-9-15(19)10-8-14/h7-10,16,20H,4-6,11-13H2,1-3H3/t16-/m1/s1
InChIKeyOFMSOYYPHVPKBD-MRXNPFEDSA-N
XLogP3.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[[(2,5-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173536
tert-butyl (2S)-2-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173532
tert-butyl (2S)-2-[5-[(4-chlorophenyl)methylsulfonylamino]pentyl]pyrrolidine-1-carboxylate
CID 20774742
tert-butyl 2-[[(2-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71631754
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[[(3-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 71631388
tert-butyl (2R)-2-[[(2-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 97172828
tert-butyl (2S)-2-[4-[(4-chlorophenyl)methylsulfamoyl]but-3-enyl]pyrrolidine-1-carboxylate
CID 57190721
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl 2-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 19367194

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate (CID 97173543) is tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1CNS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is OFMSOYYPHVPKBD-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-11-5-4-6-16(21)12-20-26(23,24)13-14-7-9-15(19)10-8-14/h7-10,16,20H,4-6,11-13H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 402.94 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).