tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride

C54H89Cl3F2N12O12S4 — CID 157478772

IUPACtert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(C)(=O)=O)C1.CS(=O)(=O)Cl.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)NCC1CCCNC1.Cl.Fc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C15H19FN4O2S.C12H24N2O4S.C11H22N2O2.C8H4ClFN2.C7H16N2O2S.CH3ClO2S.ClH/c1-23(21,22)19-8-11-3-2-6-20(9-11)15-13-7-12(16)4-5-14(13)17-10-18-15;1-12(2,3)18-11(15)14-7-5-6-10(9-14)8-13-19(4,16)17;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-8-6-3-5(10)1-2-7(6)11-4-12-8;1-12(10,11)9-6-7-3-2-4-8-5-7;1-5(2,3)4;/h4-5,7,10-11,19H,2-3,6,8-9H2,1H3;10,13H,5-9H2,1-4H3;9H,4-8,12H2,1-3H3;1-4H;7-9H,2-6H2,1H3;1H3;1H
InChIKeyLKTTWIYHAHTDFW-UHFFFAOYSA-N
MW1371.00 g/mol
LogP6.87
Rot. Bonds11

About tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride

tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride (PubChem CID 157478772) has the molecular formula C54H89Cl3F2N12O12S4 and a molecular weight of 1371.00 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride
PubChem CID157478772
Molecular FormulaC54H89Cl3F2N12O12S4
Molecular Weight1371.00 g/mol
Exact Mass1368.46
IUPAC Nametert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(C)(=O)=O)C1.CS(=O)(=O)Cl.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)NCC1CCCNC1.Cl.Fc1ccc2ncnc(Cl)c2c1
InChIInChI=1S/C15H19FN4O2S.C12H24N2O4S.C11H22N2O2.C8H4ClFN2.C7H16N2O2S.CH3ClO2S.ClH/c1-23(21,22)19-8-11-3-2-6-20(9-11)15-13-7-12(16)4-5-14(13)17-10-18-15;1-12(2,3)18-11(15)14-7-5-6-10(9-14)8-13-19(4,16)17;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-8-6-3-5(10)1-2-7(6)11-4-12-8;1-12(10,11)9-6-7-3-2-4-8-5-7;1-5(2,3)4;/h4-5,7,10-11,19H,2-3,6,8-9H2,1H3;10,13H,5-9H2,1-4H3;9H,4-8,12H2,1-3H3;1-4H;7-9H,2-6H2,1H3;1H3;1H
InChIKeyLKTTWIYHAHTDFW-UHFFFAOYSA-N
XLogP6.87
TPSA324.58 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.00
LogP ≤ 56.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride with MolForge

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Related Compounds

Tert-butyl 4-[6-[2-chloro-6-fluoro-3-(propylsulfonylamino)anilino]quinazolin-4-yl]piperazine-1-carboxylate
CID 60197116
Tert-butyl 4-(6-(6-chloro-5-(2,4-difluorophenylsulfonamido)pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-ylamino)piperidine-1-carboxylate
CID 66558476
tert-butyl 3-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-7-fluoro-6-isocyanoquinazoline;N-[[3-fluoro-1-(7-fluoro-6-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;N-[(3-fluoropiperidin-3-yl)methyl]methanesulfonamide;2,2,2-trifluoroacetaldehyde
CID 158247464
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde
CID 158696399
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;methane;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde
CID 159982159
7-bromo-4-chloro-6-fluoroquinazoline;N-[[1-(7-bromo-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;1,1,1-trifluoro-N-[[1-(6-fluoro-7-isocyanoquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide);hydrochloride
CID 160272597
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride
CID 163414173
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclopropanesulfonyl chloride;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclopropanesulfonamide
CID 163508795
N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 163547360
benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 163719769
tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride
CID 163919675
7-bromo-4-chloro-6-fluoroquinazoline;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(trifluoromethylsulfonylamino)methyl]piperidine-1-carboxylate;N-[[1-(7-cyano-6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]-1,1,1-trifluoromethanesulfonamide;1,1,1-trifluoro-N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;bis(1,1,1-trifluoro-N-(piperidin-3-ylmethyl)methanesulfonamide)
CID 163938323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride?
The IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride (CID 157478772) is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride.
What is the SMILES notation for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride?
The canonical SMILES for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride is CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(C)(=O)=O)C1.CS(=O)(=O)Cl.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(F)cc23)C1.CS(=O)(=O)NCC1CCCNC1.Cl.Fc1ccc2ncnc(Cl)c2c1.
What is the InChIKey of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride?
The InChIKey is LKTTWIYHAHTDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2S.C12H24N2O4S.C11H22N2O2.C8H4ClFN2.C7H16N2O2S.CH3ClO2S.ClH/c1-23(21,22)19-8-11-3-2-6-20(9-11)15-13-7-12(16)4-5-14(13)17-10-18-15;1-12(2,3)18-11(15)14-7-5-6-10(9-14)8-13-19(4,16)17;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-8-6-3-5(10)1-2-7(6)11-4-12-8;1-12(10,11)9-6-7-3-2-4-8-5-7;1-5(2,3)4;/h4-5,7,10-11,19H,2-3,6,8-9H2,1H3;10,13H,5-9H2,1-4H3;9H,4-8,12H2,1-3H3;1-4H;7-9H,2-6H2,1H3;1H3;1H.
What are the key properties of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride?
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride has a molecular weight of 1371.00 g/mol, XLogP of 6.87, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride is sourced from PubChem (CID 157478772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).