4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C16H18N4O3S — CID 10807536

IUPAC4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Nc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H18N4O3S/c1-10-8-13(19-11-6-4-3-5-7-11)14(24(2,22)23)9-12(10)15(21)20-16(17)18/h3-9,19H,1-2H3,(H4,17,18,20,21)
InChIKeyXGOQYULDBOHWAJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.56
Rot. Bonds4

About 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10807536) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10807536
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Nc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H18N4O3S/c1-10-8-13(19-11-6-4-3-5-7-11)14(24(2,22)23)9-12(10)15(21)20-16(17)18/h3-9,19H,1-2H3,(H4,17,18,20,21)
InChIKeyXGOQYULDBOHWAJ-UHFFFAOYSA-N
XLogP1.56
TPSA127.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10807536) is 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(Nc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is XGOQYULDBOHWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-10-8-13(19-11-6-4-3-5-7-11)14(24(2,22)23)9-12(10)15(21)20-16(17)18/h3-9,19H,1-2H3,(H4,17,18,20,21).
What are the key properties of 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 346.41 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10807536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).