tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate

C20H24N4O9S — CID 14622569

IUPACtert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O9S/c1-20(2,3)33-19(25)21-11-12-22(4)34(30,31)16-9-10-18(17(13-16)24(28)29)32-15-7-5-14(6-8-15)23(26)27/h5-10,13H,11-12H2,1-4H3,(H,21,25)
InChIKeyMUQTUUPPUAYRIZ-UHFFFAOYSA-N
MW496.50 g/mol
LogP3.44
Rot. Bonds9

About tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 14622569) has the molecular formula C20H24N4O9S and a molecular weight of 496.50 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate
PubChem CID14622569
Molecular FormulaC20H24N4O9S
Molecular Weight496.50 g/mol
Exact Mass496.13
IUPAC Nametert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N4O9S/c1-20(2,3)33-19(25)21-11-12-22(4)34(30,31)16-9-10-18(17(13-16)24(28)29)32-15-7-5-14(6-8-15)23(26)27/h5-10,13H,11-12H2,1-4H3,(H,21,25)
InChIKeyMUQTUUPPUAYRIZ-UHFFFAOYSA-N
XLogP3.44
TPSA171.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate
CID 139758682
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide
CID 9109106
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
4-(3,4-dimethylphenoxy)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9282329
tert-butyl N-[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfonylethyl]carbamate
CID 156825304
N-tert-butyl-2-[methyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 9189054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate (CID 14622569) is tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is MUQTUUPPUAYRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O9S/c1-20(2,3)33-19(25)21-11-12-22(4)34(30,31)16-9-10-18(17(13-16)24(28)29)32-15-7-5-14(6-8-15)23(26)27/h5-10,13H,11-12H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 496.50 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 14622569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).