N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide

C8H11ClN4O3S — CID 44555950

IUPACN-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide
SMILESCC(NS(C)(=O)=N[N+](=O)[O-])c1ccc(Cl)nc1
InChIInChI=1S/C8H11ClN4O3S/c1-6(7-3-4-8(9)10-5-7)11-17(2,16)12-13(14)15/h3-6H,1-2H3,(H,11,12,16)
InChIKeyUZDFBNFRHZPSJA-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.59
Rot. Bonds4

About N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide

N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide (PubChem CID 44555950) has the molecular formula C8H11ClN4O3S and a molecular weight of 278.72 g/mol. Its IUPAC name is N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide.

Molecular Properties

Compound NameN-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide
PubChem CID44555950
Molecular FormulaC8H11ClN4O3S
Molecular Weight278.72 g/mol
Exact Mass278.02
IUPAC NameN-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide
SMILESCC(NS(C)(=O)=N[N+](=O)[O-])c1ccc(Cl)nc1
InChIInChI=1S/C8H11ClN4O3S/c1-6(7-3-4-8(9)10-5-7)11-17(2,16)12-13(14)15/h3-6H,1-2H3,(H,11,12,16)
InChIKeyUZDFBNFRHZPSJA-UHFFFAOYSA-N
XLogP1.59
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-chloro-3-pyridinyl)propyl-methyl-oxo-λ6-sulfanylidene]nitramide
CID 45111922
N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine
CID 173313981
N-but-3-yn-2-yl-6-chloropyridine-3-sulfonamide
CID 114416452
(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
CID 87286514
3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90898568
6-chloro-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
CID 86668141
N-[1-(6-chloro-3-pyridinyl)ethyl]-4-methylpentan-1-amine
CID 115776708
(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine
CID 87286513
6-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 63063511
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
2-chloro-5-[1-(1-methylpyrazol-4-yl)sulfonylethyl]pyridine
CID 167970982
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961

Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide?
The IUPAC name of N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide (CID 44555950) is N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide.
What is the SMILES notation for N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide?
The canonical SMILES for N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide is CC(NS(C)(=O)=N[N+](=O)[O-])c1ccc(Cl)nc1.
What is the InChIKey of N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide?
The InChIKey is UZDFBNFRHZPSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O3S/c1-6(7-3-4-8(9)10-5-7)11-17(2,16)12-13(14)15/h3-6H,1-2H3,(H,11,12,16).
What are the key properties of N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide?
N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide has a molecular weight of 278.72 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide is sourced from PubChem (CID 44555950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).