6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile

C15H15N5O4S — CID 133391852

IUPAC6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(NCCNc2cccc(C#N)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N5O4S/c1-25(23,24)12-5-6-13(14(9-12)20(21)22)17-7-8-18-15-4-2-3-11(10-16)19-15/h2-6,9,17H,7-8H2,1H3,(H,18,19)
InChIKeyNLRXTKHMZOXFGQ-UHFFFAOYSA-N
MW361.38 g/mol
LogP1.79
Rot. Bonds7

About 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile

6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile (PubChem CID 133391852) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile
PubChem CID133391852
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile
SMILESCS(=O)(=O)c1ccc(NCCNc2cccc(C#N)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15N5O4S/c1-25(23,24)12-5-6-13(14(9-12)20(21)22)17-7-8-18-15-4-2-3-11(10-16)19-15/h2-6,9,17H,7-8H2,1H3,(H,18,19)
InChIKeyNLRXTKHMZOXFGQ-UHFFFAOYSA-N
XLogP1.79
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
3-nitro-4-[2-(pyridin-2-ylamino)ethylamino]benzonitrile
CID 43033780
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
4-methylsulfonyl-2-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 133295652

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile?
The IUPAC name of 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile (CID 133391852) is 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile?
The canonical SMILES for 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile is CS(=O)(=O)c1ccc(NCCNc2cccc(C#N)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile?
The InChIKey is NLRXTKHMZOXFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-25(23,24)12-5-6-13(14(9-12)20(21)22)17-7-8-18-15-4-2-3-11(10-16)19-15/h2-6,9,17H,7-8H2,1H3,(H,18,19).
What are the key properties of 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile?
6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile has a molecular weight of 361.38 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylsulfonyl-2-nitroanilino)ethylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 133391852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).