4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

C19H21N5O3S — CID 18930142

IUPAC4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(N(C)c2ccc(C#N)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H21N5O3S/c1-4-13-9-16(24(2)14-7-5-12(11-20)6-8-14)17(28(3,26)27)10-15(13)18(25)23-19(21)22/h5-10H,4H2,1-3H3,(H4,21,22,23,25)
InChIKeyCGVYAMAXSWJZQR-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.71
Rot. Bonds5

About 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide

4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 18930142) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID18930142
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(N(C)c2ccc(C#N)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H21N5O3S/c1-4-13-9-16(24(2)14-7-5-12(11-20)6-8-14)17(28(3,26)27)10-15(13)18(25)23-19(21)22/h5-10H,4H2,1-3H3,(H4,21,22,23,25)
InChIKeyCGVYAMAXSWJZQR-UHFFFAOYSA-N
XLogP1.71
TPSA142.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.71
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 18930142) is 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCc1cc(N(C)c2ccc(C#N)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is CGVYAMAXSWJZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-4-13-9-16(24(2)14-7-5-12(11-20)6-8-14)17(28(3,26)27)10-15(13)18(25)23-19(21)22/h5-10H,4H2,1-3H3,(H4,21,22,23,25).
What are the key properties of 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 399.48 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-N-methylanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18930142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).