tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride

C33H53ClN4O6S2 — CID 161236595

IUPACtert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
SMILESCN(c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(C)(=O)=O.CN(c1ccc(CC2CCNCC2)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C19H30N2O4S.C14H22N2O2S.ClH/c1-19(2,3)25-18(22)21-12-10-16(11-13-21)14-15-6-8-17(9-7-15)20(4)26(5,23)24;1-16(19(2,17)18)14-5-3-12(4-6-14)11-13-7-9-15-10-8-13;/h6-9,16H,10-14H2,1-5H3;3-6,13,15H,7-11H2,1-2H3;1H
InChIKeyUZLIQCRVZMRWLC-UHFFFAOYSA-N
MW701.40 g/mol
LogP5.32
Rot. Bonds8

About tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride

tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride (PubChem CID 161236595) has the molecular formula C33H53ClN4O6S2 and a molecular weight of 701.40 g/mol. Its IUPAC name is tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
PubChem CID161236595
Molecular FormulaC33H53ClN4O6S2
Molecular Weight701.40 g/mol
Exact Mass700.31
IUPAC Nametert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
SMILESCN(c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(C)(=O)=O.CN(c1ccc(CC2CCNCC2)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C19H30N2O4S.C14H22N2O2S.ClH/c1-19(2,3)25-18(22)21-12-10-16(11-13-21)14-15-6-8-17(9-7-15)20(4)26(5,23)24;1-16(19(2,17)18)14-5-3-12(4-6-14)11-13-7-9-15-10-8-13;/h6-9,16H,10-14H2,1-5H3;3-6,13,15H,7-11H2,1-2H3;1H
InChIKeyUZLIQCRVZMRWLC-UHFFFAOYSA-N
XLogP5.32
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate
CID 139989136
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
tert-butyl 4-(piperidin-4-ylmethoxy)piperidine-1-carboxylate
CID 58808171
tert-butyl 4-[[5-[[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-4-methylsulfonylphenyl]methylsulfanylmethyl]-2-methylsulfonylphenyl]methyl]piperidine-1-carboxylate
CID 142675251
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-(2-oxopentyl)piperidine-1-carboxylate;1-piperidin-4-ylpentan-2-one;hydrochloride
CID 163426470
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
N,N-dimethyl-4-(piperidin-4-ylmethyl)aniline
CID 15296936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride (CID 161236595) is tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride is CN(c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1)S(C)(=O)=O.CN(c1ccc(CC2CCNCC2)cc1)S(C)(=O)=O.Cl.
What is the InChIKey of tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride?
The InChIKey is UZLIQCRVZMRWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S.C14H22N2O2S.ClH/c1-19(2,3)25-18(22)21-12-10-16(11-13-21)14-15-6-8-17(9-7-15)20(4)26(5,23)24;1-16(19(2,17)18)14-5-3-12(4-6-14)11-13-7-9-15-10-8-13;/h6-9,16H,10-14H2,1-5H3;3-6,13,15H,7-11H2,1-2H3;1H.
What are the key properties of tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride?
tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride has a molecular weight of 701.40 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 161236595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).