tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate

C15H23N3O6S — CID 52872862

IUPACtert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
SMILESCN(CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O6S/c1-15(2,3)24-14(19)17(4)10-9-16-25(22,23)11-12-5-7-13(8-6-12)18(20)21/h5-8,16H,9-11H2,1-4H3
InChIKeyJVGCHOCYTRPBNL-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.88
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate (PubChem CID 52872862) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
PubChem CID52872862
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Nametert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
SMILESCN(CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H23N3O6S/c1-15(2,3)24-14(19)17(4)10-9-16-25(22,23)11-12-5-7-13(8-6-12)18(20)21/h5-8,16H,9-11H2,1-4H3
InChIKeyJVGCHOCYTRPBNL-UHFFFAOYSA-N
XLogP1.88
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
CID 174321365
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
CID 99793865
N-(2,3-dihydroxy-2-methylpropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 66169697
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
CID 174321466
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
2-methyl-2-[methyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62819052
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate (CID 52872862) is tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate is CN(CCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate?
The InChIKey is JVGCHOCYTRPBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-15(2,3)24-14(19)17(4)10-9-16-25(22,23)11-12-5-7-13(8-6-12)18(20)21/h5-8,16H,9-11H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate has a molecular weight of 373.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate is sourced from PubChem (CID 52872862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).