2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide

C15H13N5O4S — CID 18920145

IUPAC2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C#N)cc1-n1ccc(=O)cc1
InChIInChI=1S/C15H13N5O4S/c1-25(23,24)13-7-11(14(22)19-15(17)18)9(8-16)6-12(13)20-4-2-10(21)3-5-20/h2-7H,1H3,(H4,17,18,19,22)
InChIKeyTVOIRBMEJGUEBW-UHFFFAOYSA-N
MW359.37 g/mol
LogP-0.47
Rot. Bonds3

About 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide

2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide (PubChem CID 18920145) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide.

Molecular Properties

Compound Name2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
PubChem CID18920145
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Name2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C#N)cc1-n1ccc(=O)cc1
InChIInChI=1S/C15H13N5O4S/c1-25(23,24)13-7-11(14(22)19-15(17)18)9(8-16)6-12(13)20-4-2-10(21)3-5-20/h2-7H,1H3,(H4,17,18,19,22)
InChIKeyTVOIRBMEJGUEBW-UHFFFAOYSA-N
XLogP-0.47
TPSA161.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Hoe-694
CID 123841
N-diaminomethylene-2-ethyl-4-piperidino-5-methylsulfonylbenzamide
CID 9841436
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyrrolidin-1-ylbenzamide
CID 9862053
N-diaminomethylene-2-ethyl-4-(1,4-dihydro-4-oxo-1-pyridyl)-5-methylsulfonylbenzamide
CID 10498867
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
CID 10569723
N-diaminomethylene-2-methyl-4-piperidino-5-methylsulfonylbenzamide
CID 10688406
4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10807536
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10807994
N-diaminomethylene-2-methyl-4-(3-hydroxy-1-piperidyl)-5-methylsulfonylbenzamide
CID 11792443
4-amino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10516185
N-(diaminomethylidene)-3-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
CID 10782924
N-(diaminomethylidene)-2-ethyl-4-(4-hydroxypiperidin-1-yl)-5-methylsulfonylbenzamide
CID 44304212

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The IUPAC name of 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide (CID 18920145) is 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide.
What is the SMILES notation for 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The canonical SMILES for 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(C#N)cc1-n1ccc(=O)cc1.
What is the InChIKey of 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The InChIKey is TVOIRBMEJGUEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-25(23,24)13-7-11(14(22)19-15(17)18)9(8-16)6-12(13)20-4-2-10(21)3-5-20/h2-7H,1H3,(H4,17,18,19,22).
What are the key properties of 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide has a molecular weight of 359.37 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide is sourced from PubChem (CID 18920145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).