2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate

C17H19N3O4S2 — CID 129070867

IUPAC2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC(C)SSc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H19N3O4S2/c1-3-13-4-6-14(7-5-13)19-17(21)24-11-12(2)25-26-16-9-8-15(10-18-16)20(22)23/h4-10,12H,3,11H2,1-2H3,(H,19,21)
InChIKeyWOYRHGLJHFDHDQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.93
Rot. Bonds8

About 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate

2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate (PubChem CID 129070867) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
PubChem CID129070867
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC Name2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OCC(C)SSc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H19N3O4S2/c1-3-13-4-6-14(7-5-13)19-17(21)24-11-12(2)25-26-16-9-8-15(10-18-16)20(22)23/h4-10,12H,3,11H2,1-2H3,(H,19,21)
InChIKeyWOYRHGLJHFDHDQ-UHFFFAOYSA-N
XLogP4.93
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-nitro-2-pyridinyl)disulfanyl]pentanamide
CID 88563057
2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 121378935
(3R)-3-[(5-nitro-2-pyridinyl)disulfanyl]butan-1-ol
CID 126748954
2-[(5-nitro-2-pyridinyl)disulfanyl]propan-1-amine
CID 118938615
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
(2,5-dioxopyrrolidin-1-yl) (4R)-4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoate
CID 124526969
[4-[[1-[(5-nitro-2-pyridinyl)disulfanyl]cyclohexyl]methoxycarbonylamino]phenyl]methyl deuterioformate
CID 129062064
3-[(5-nitro-2-pyridinyl)disulfanyl]butan-2-yl carbonochloridate;1-[(5-nitro-2-pyridinyl)disulfanyl]propan-2-yl carbonochloridate
CID 135304096
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate?
The IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate (CID 129070867) is 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCC(C)SSc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate?
The InChIKey is WOYRHGLJHFDHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-3-13-4-6-14(7-5-13)19-17(21)24-11-12(2)25-26-16-9-8-15(10-18-16)20(22)23/h4-10,12H,3,11H2,1-2H3,(H,19,21).
What are the key properties of 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate?
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate has a molecular weight of 393.49 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 129070867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).