tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate

C17H25ClN2O4S — CID 71632046

IUPACtert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)24-16(21)19-15-8-5-9-20(11-15)25(22,23)12-13-6-4-7-14(18)10-13/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,19,21)
InChIKeyTVMAPDRCMRNWQI-UHFFFAOYSA-N
MW388.92 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate (PubChem CID 71632046) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
PubChem CID71632046
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Nametert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
InChIInChI=1S/C17H25ClN2O4S/c1-17(2,3)24-16(21)19-15-8-5-9-20(11-15)25(22,23)12-13-6-4-7-14(18)10-13/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,19,21)
InChIKeyTVMAPDRCMRNWQI-UHFFFAOYSA-N
XLogP3.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71634480
tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 97176433
tert-butyl N-[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632038
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
tert-butyl N-(1-chlorosulfonylpiperidin-3-yl)carbamate
CID 175525054
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate (CID 71632046) is tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The InChIKey is TVMAPDRCMRNWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-17(2,3)24-16(21)19-15-8-5-9-20(11-15)25(22,23)12-13-6-4-7-14(18)10-13/h4,6-7,10,15H,5,8-9,11-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate has a molecular weight of 388.92 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 71632046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).