tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate

C18H27ClN2O4S — CID 71646987

IUPACtert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-10-6-9-16(12-21)20(4)26(23,24)13-14-7-5-8-15(19)11-14/h5,7-8,11,16H,6,9-10,12-13H2,1-4H3
InChIKeyAOBPEMPTHIPSFH-UHFFFAOYSA-N
MW402.94 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate

tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate (PubChem CID 71646987) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
PubChem CID71646987
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
SMILESCN(C1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-10-6-9-16(12-21)20(4)26(23,24)13-14-7-5-8-15(19)11-14/h5,7-8,11,16H,6,9-10,12-13H2,1-4H3
InChIKeyAOBPEMPTHIPSFH-UHFFFAOYSA-N
XLogP3.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 97166871
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
tert-butyl 3-[3-chloro-N-(3-methylsulfonyloxypropyl)anilino]piperidine-1-carboxylate
CID 59419828
tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204
tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647206
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate (CID 71646987) is tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate is CN(C1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
The InChIKey is AOBPEMPTHIPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-18(2,3)25-17(22)21-10-6-9-16(12-21)20(4)26(23,24)13-14-7-5-8-15(19)11-14/h5,7-8,11,16H,6,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate?
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate has a molecular weight of 402.94 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71646987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).