tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate

C19H29ClN2O4S — CID 47084830

IUPACtert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C19H29ClN2O4S/c1-14-8-9-16(11-17(14)20)27(24,25)22-10-6-7-15(13-22)12-21(5)18(23)26-19(2,3)4/h8-9,11,15H,6-7,10,12-13H2,1-5H3
InChIKeyQWMNIZMUILECJE-UHFFFAOYSA-N
MW416.97 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 47084830) has the molecular formula C19H29ClN2O4S and a molecular weight of 416.97 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID47084830
Molecular FormulaC19H29ClN2O4S
Molecular Weight416.97 g/mol
Exact Mass416.15
IUPAC Nametert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccc(S(=O)(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)cc1Cl
InChIInChI=1S/C19H29ClN2O4S/c1-14-8-9-16(11-17(14)20)27(24,25)22-10-6-7-15(13-22)12-21(5)18(23)26-19(2,3)4/h8-9,11,15H,6-7,10,12-13H2,1-5H3
InChIKeyQWMNIZMUILECJE-UHFFFAOYSA-N
XLogP3.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743
(3S)-1-(3-chloro-4-methylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 1456805
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983
1-(3,4-dichlorophenyl)sulfonyl-3-(methoxymethyl)piperidine
CID 110869927
N'-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 45217946
tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate
CID 55985959
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971235
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
2-(3-chloro-4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867913
3-(bromomethyl)-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 80676262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate (CID 47084830) is tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate is Cc1ccc(S(=O)(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)cc1Cl.
What is the InChIKey of tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is QWMNIZMUILECJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O4S/c1-14-8-9-16(11-17(14)20)27(24,25)22-10-6-7-15(13-22)12-21(5)18(23)26-19(2,3)4/h8-9,11,15H,6-7,10,12-13H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 416.97 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 47084830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).