4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

C18H19N5O3S — CID 18930203

IUPAC4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(Nc2ccc(C#N)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H19N5O3S/c1-3-12-8-15(22-13-6-4-11(10-19)5-7-13)16(27(2,25)26)9-14(12)17(24)23-18(20)21/h4-9,22H,3H2,1-2H3,(H4,20,21,23,24)
InChIKeyAENADBOUMUANBO-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.68
Rot. Bonds5

About 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 18930203) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID18930203
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(Nc2ccc(C#N)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H19N5O3S/c1-3-12-8-15(22-13-6-4-11(10-19)5-7-13)16(27(2,25)26)9-14(12)17(24)23-18(20)21/h4-9,22H,3H2,1-2H3,(H4,20,21,23,24)
InChIKeyAENADBOUMUANBO-UHFFFAOYSA-N
XLogP1.68
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18930142
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 70192375
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
CID 21467692
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
CID 19688207
N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
CID 21463728
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
N-(diaminomethylidene)-4-(3-methoxyanilino)-2-methyl-5-methylsulfonylbenzamide
CID 18930160
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-(2-chlorophenoxy)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 21463743
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]benzamide
CID 21463750
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide
CID 21467696

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 18930203) is 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCc1cc(Nc2ccc(C#N)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is AENADBOUMUANBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-3-12-8-15(22-13-6-4-11(10-19)5-7-13)16(27(2,25)26)9-14(12)17(24)23-18(20)21/h4-9,22H,3H2,1-2H3,(H4,20,21,23,24).
What are the key properties of 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 385.45 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18930203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).