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

C14H21N3O4S — CID 174321365

IUPACtert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
SMILESCN(CCNSc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)16(4)10-9-15-22-12-7-5-11(6-8-12)17(19)20/h5-8,15H,9-10H2,1-4H3
InChIKeyRFUIABSOGWBHFN-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.06
Rot. Bonds6

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

tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate (PubChem CID 174321365) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
PubChem CID174321365
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate
SMILESCN(CCNSc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)16(4)10-9-15-22-12-7-5-11(6-8-12)17(19)20/h5-8,15H,9-10H2,1-4H3
InChIKeyRFUIABSOGWBHFN-UHFFFAOYSA-N
XLogP3.06
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_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)methylsulfonylamino]ethyl]carbamate
CID 52872862
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
tert-butyl 4-[2-[(4-nitrophenyl)sulfanylamino]ethoxy]piperidine-1-carboxylate
CID 174321283
[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-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260
tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate
CID 118684064
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
(2S)-2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]-2-nitroacetic acid
CID 121003968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate (CID 174321365) is tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate is CN(CCNSc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate?
The InChIKey is RFUIABSOGWBHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-14(2,3)21-13(18)16(4)10-9-15-22-12-7-5-11(6-8-12)17(19)20/h5-8,15H,9-10H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)sulfanylamino]ethyl]carbamate has a molecular weight of 327.41 g/mol, XLogP of 3.06, 6 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)sulfanylamino]ethyl]carbamate is sourced from PubChem (CID 174321365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).