N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride

C17H20ClN3O3S — CID 172812581

IUPACN-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
SMILESCc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C17H19N3O3S.ClH/c1-10-4-6-12(7-5-10)14-8-11(2)13(16(21)20-17(18)19)9-15(14)24(3,22)23;/h4-9H,1-3H3,(H4,18,19,20,21);1H
InChIKeySJPSITGPTQAQAB-UHFFFAOYSA-N
MW381.89 g/mol
LogP2.21
Rot. Bonds3

About N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride

N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride (PubChem CID 172812581) has the molecular formula C17H20ClN3O3S and a molecular weight of 381.89 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
PubChem CID172812581
Molecular FormulaC17H20ClN3O3S
Molecular Weight381.89 g/mol
Exact Mass381.09
IUPAC NameN-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
SMILESCc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C17H19N3O3S.ClH/c1-10-4-6-12(7-5-10)14-8-11(2)13(16(21)20-17(18)19)9-15(14)24(3,22)23;/h4-9H,1-3H3,(H4,18,19,20,21);1H
InChIKeySJPSITGPTQAQAB-UHFFFAOYSA-N
XLogP2.21
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 18976358
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 18976394
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
CID 18927146
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 70193102
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
4-but-1-en-2-yl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 19688132

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride (CID 172812581) is N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride is Cc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.Cl.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride?
The InChIKey is SJPSITGPTQAQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.ClH/c1-10-4-6-12(7-5-10)14-8-11(2)13(16(21)20-17(18)19)9-15(14)24(3,22)23;/h4-9H,1-3H3,(H4,18,19,20,21);1H.
What are the key properties of N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride?
N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride has a molecular weight of 381.89 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 172812581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).