2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide

C16H16BrN3O3S — CID 18976358

IUPAC2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(Br)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H16BrN3O3S/c1-9-3-5-10(6-4-9)11-7-13(17)12(15(21)20-16(18)19)8-14(11)24(2,22)23/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyOOYOJUWCHDVXOR-UHFFFAOYSA-N
MW410.29 g/mol
LogP2.24
Rot. Bonds3

About 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide

2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide (PubChem CID 18976358) has the molecular formula C16H16BrN3O3S and a molecular weight of 410.29 g/mol. Its IUPAC name is 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
PubChem CID18976358
Molecular FormulaC16H16BrN3O3S
Molecular Weight410.29 g/mol
Exact Mass409.01
IUPAC Name2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
SMILESCc1ccc(-c2cc(Br)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H16BrN3O3S/c1-9-3-5-10(6-4-9)11-7-13(17)12(15(21)20-16(18)19)8-14(11)24(2,22)23/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyOOYOJUWCHDVXOR-UHFFFAOYSA-N
XLogP2.24
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 52.24
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)-2-methyl-5-methylsulfonylbenzamide
CID 18976394
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981
2-bromo-4-butan-2-yl-N-(diaminomethylidene)-5-methylsulfonylbenzamide
CID 22377199
N-(diaminomethylidene)-2-(fluoromethyl)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
CID 18976354
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10853398
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)-4-phenyl-2-propan-2-yl-5-sulfamoylbenzamide
CID 18976412
N-(diaminomethylidene)-2-(difluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzamide
CID 18919971

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide?
The IUPAC name of 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide (CID 18976358) is 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide?
The canonical SMILES for 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide is Cc1ccc(-c2cc(Br)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.
What is the InChIKey of 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide?
The InChIKey is OOYOJUWCHDVXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O3S/c1-9-3-5-10(6-4-9)11-7-13(17)12(15(21)20-16(18)19)8-14(11)24(2,22)23/h3-8H,1-2H3,(H4,18,19,20,21).
What are the key properties of 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide?
2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide has a molecular weight of 410.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 18976358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).