tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine

C39H66Cl2N9O12S2+ — CID 160972862

IUPACtert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine
SMILESC.CC(C)(C)OC(=O)NS(=O)(=O)NCc1cccc([N+](=O)[O-])c1.CCN(CC)CC.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.ClCCl.NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O6S.C12H19N3O4S.C7H8N2O2.C6H15N.CH2Cl2.CH4/c1-12(2,3)21-11(16)14-22(19,20)13-8-9-5-4-6-10(7-9)15(17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;8-5-6-2-1-3-7(4-6)9(10)11;1-4-7(5-2)6-3;2-1-3;/h4-7,13H,8H2,1-3H3,(H,14,16);6-9H,1-5H3;1-4H,5,8H2;4-6H2,1-3H3;1H2;1H4/p+1
InChIKeyLBHJSZRDDFRRMQ-UHFFFAOYSA-O
MW988.05 g/mol
LogP6.57
Rot. Bonds13

About tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine

tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine (PubChem CID 160972862) has the molecular formula C39H66Cl2N9O12S2+ and a molecular weight of 988.05 g/mol. Its IUPAC name is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine.

Molecular Properties

Compound Nametert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine
PubChem CID160972862
Molecular FormulaC39H66Cl2N9O12S2+
Molecular Weight988.05 g/mol
Exact Mass986.36
IUPAC Nametert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine
SMILESC.CC(C)(C)OC(=O)NS(=O)(=O)NCc1cccc([N+](=O)[O-])c1.CCN(CC)CC.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.ClCCl.NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O6S.C12H19N3O4S.C7H8N2O2.C6H15N.CH2Cl2.CH4/c1-12(2,3)21-11(16)14-22(19,20)13-8-9-5-4-6-10(7-9)15(17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;8-5-6-2-1-3-7(4-6)9(10)11;1-4-7(5-2)6-3;2-1-3;/h4-7,13H,8H2,1-3H3,(H,14,16);6-9H,1-5H3;1-4H,5,8H2;4-6H2,1-3H3;1H2;1H4/p+1
InChIKeyLBHJSZRDDFRRMQ-UHFFFAOYSA-O
XLogP6.57
TPSA279.63 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.05
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
[N-[(2-methylpropan-2-yl)oxycarbonyl]-3-[[(3-nitrophenyl)methylamino]methyl]anilino] 2,2,2-trifluoroacetate
CID 90908175
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]carbamate;tert-butyl N-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methyl]carbamate
CID 158824393
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine?
The IUPAC name of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine (CID 160972862) is tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine.
What is the SMILES notation for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine?
The canonical SMILES for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine is C.CC(C)(C)OC(=O)NS(=O)(=O)NCc1cccc([N+](=O)[O-])c1.CCN(CC)CC.CN(C)c1cc[n+](S(=O)(=O)NC(=O)OC(C)(C)C)cc1.ClCCl.NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine?
The InChIKey is LBHJSZRDDFRRMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O6S.C12H19N3O4S.C7H8N2O2.C6H15N.CH2Cl2.CH4/c1-12(2,3)21-11(16)14-22(19,20)13-8-9-5-4-6-10(7-9)15(17)18;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;8-5-6-2-1-3-7(4-6)9(10)11;1-4-7(5-2)6-3;2-1-3;/h4-7,13H,8H2,1-3H3,(H,14,16);6-9H,1-5H3;1-4H,5,8H2;4-6H2,1-3H3;1H2;1H4/p+1.
What are the key properties of tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine?
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine has a molecular weight of 988.05 g/mol, XLogP of 6.57, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;tert-butyl N-[(3-nitrophenyl)methylsulfamoyl]carbamate;dichloromethane;N,N-diethylethanamine;methane;(3-nitrophenyl)methanamine is sourced from PubChem (CID 160972862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).