N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide

C12H20N4O4S — CID 62477733

IUPACN-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
SMILESCCN(CCCNc1ncc([N+](=O)[O-])cc1C)S(C)(=O)=O
InChIInChI=1S/C12H20N4O4S/c1-4-15(21(3,19)20)7-5-6-13-12-10(2)8-11(9-14-12)16(17)18/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyZHBYFDCIWACIQH-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.38
Rot. Bonds8

About N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide

N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide (PubChem CID 62477733) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
PubChem CID62477733
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC NameN-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
SMILESCCN(CCCNc1ncc([N+](=O)[O-])cc1C)S(C)(=O)=O
InChIInChI=1S/C12H20N4O4S/c1-4-15(21(3,19)20)7-5-6-13-12-10(2)8-11(9-14-12)16(17)18/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyZHBYFDCIWACIQH-UHFFFAOYSA-N
XLogP1.38
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.38
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'}

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Related Compounds

N-(3-methoxypropyl)-3-methyl-5-nitropyridin-2-amine
CID 62477722
2-methyl-5-[(3-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103858510
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]-5-nitropyridin-2-amine
CID 71996114
N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 114156504
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
N-ethyl-N-[3-[(3-nitro-4-pyridinyl)amino]propyl]methanesulfonamide
CID 51892002
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
N-ethyl-N-[3-[(4-nitrophenyl)methylamino]propyl]methanesulfonamide
CID 61014886
N-ethyl-N-[3-(4-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 47059534
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
3-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
N-[3-[(5-chloropyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 105369232

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide (CID 62477733) is N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide is CCN(CCCNc1ncc([N+](=O)[O-])cc1C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
The InChIKey is ZHBYFDCIWACIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-4-15(21(3,19)20)7-5-6-13-12-10(2)8-11(9-14-12)16(17)18/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide?
N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(3-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide is sourced from PubChem (CID 62477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).