2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate

C16H17N3O5S2 — CID 121378935

IUPAC2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate
SMILESCC(COC(=O)Nc1ccc(CO)cc1)SSc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C16H17N3O5S2/c1-11(25-26-14-6-7-15(17-8-14)19(22)23)10-24-16(21)18-13-4-2-12(9-20)3-5-13/h2-8,11,20H,9-10H2,1H3,(H,18,21)
InChIKeyFHTIZNFQRXSNAP-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.86
Rot. Bonds8

About 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate

2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate (PubChem CID 121378935) has the molecular formula C16H17N3O5S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate
PubChem CID121378935
Molecular FormulaC16H17N3O5S2
Molecular Weight395.46 g/mol
Exact Mass395.06
IUPAC Name2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate
SMILESCC(COC(=O)Nc1ccc(CO)cc1)SSc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C16H17N3O5S2/c1-11(25-26-14-6-7-15(17-8-14)19(22)23)10-24-16(21)18-13-4-2-12(9-20)3-5-13/h2-8,11,20H,9-10H2,1H3,(H,18,21)
InChIKeyFHTIZNFQRXSNAP-UHFFFAOYSA-N
XLogP3.86
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

methyl N-[4-(hydroxymethyl)phenyl]-N-[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propyl]carbamate
CID 141491400
[(2R)-2-[[6-(hydroxyamino)-3-pyridinyl]disulfanyl]propyl] N-[4-(chloromethyl)phenyl]carbamate
CID 145095146
2-[(5-nitro-2-pyridinyl)disulfanyl]propyl N-(4-ethylphenyl)carbamate
CID 129070867
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methyl-1-[[4-[[(2R)-2-[(6-nitro-3-pyridinyl)disulfanyl]propoxy]carbonylamino]phenyl]methyl]piperidin-1-ium-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 121378957
5-(ethyldisulfanyl)-2-nitropyridine;propane
CID 176697685
methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 64793961
(4-nitrophenyl)methyl N-[4-(chlorodisulfanyl)phenyl]carbamate
CID 21150662
3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid
CID 81078858
[(2R)-2-methylsulfanylpropyl] N-(4-fluorophenyl)carbamate
CID 137477163
N-methyl-2-[(6-nitro-3-pyridinyl)amino]propanamide
CID 62545034
phenyl N-(6-nitro-3-pyridinyl)carbamate
CID 141417930
2-[(6-nitro-3-pyridinyl)amino]acetamide
CID 62544384

Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate?
The IUPAC name of 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate (CID 121378935) is 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate.
What is the SMILES notation for 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate?
The canonical SMILES for 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate is CC(COC(=O)Nc1ccc(CO)cc1)SSc1ccc([N+](=O)[O-])nc1.
What is the InChIKey of 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate?
The InChIKey is FHTIZNFQRXSNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S2/c1-11(25-26-14-6-7-15(17-8-14)19(22)23)10-24-16(21)18-13-4-2-12(9-20)3-5-13/h2-8,11,20H,9-10H2,1H3,(H,18,21).
What are the key properties of 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate?
2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-3-pyridinyl)disulfanyl]propyl N-[4-(hydroxymethyl)phenyl]carbamate is sourced from PubChem (CID 121378935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).