N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide

C18H21N3O3S — CID 18976394

IUPACN-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C18H21N3O3S/c1-10-5-6-13(11(2)7-10)15-8-12(3)14(17(22)21-18(19)20)9-16(15)25(4,23)24/h5-9H,1-4H3,(H4,19,20,21,22)
InChIKeyNMKHWEUVCGYPDI-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.10
Rot. Bonds3

About N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 18976394) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
PubChem CID18976394
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C18H21N3O3S/c1-10-5-6-13(11(2)7-10)15-8-12(3)14(17(22)21-18(19)20)9-16(15)25(4,23)24/h5-9H,1-4H3,(H4,19,20,21,22)
InChIKeyNMKHWEUVCGYPDI-UHFFFAOYSA-N
XLogP2.10
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.10
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

N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
CID 172812581
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
CID 18927146
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 18976358
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-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
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)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide (CID 18976394) is N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)c(C)c1.
What is the InChIKey of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is NMKHWEUVCGYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-10-5-6-13(11(2)7-10)15-8-12(3)14(17(22)21-18(19)20)9-16(15)25(4,23)24/h5-9H,1-4H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 359.45 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18976394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).