N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide

C11H12N4O3S — CID 18937344

IUPACN-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide
SMILESC#Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H12N4O3S/c1-3-7-4-6(2)9(19(14,17)18)5-8(7)10(16)15-11(12)13/h1,4-5H,2H3,(H2,14,17,18)(H4,12,13,15,16)
InChIKeyVCLCHPKZLVYQHA-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.96
Rot. Bonds2

About N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide

N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide (PubChem CID 18937344) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide
PubChem CID18937344
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC NameN-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide
SMILESC#Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H12N4O3S/c1-3-7-4-6(2)9(19(14,17)18)5-8(7)10(16)15-11(12)13/h1,4-5H,2H3,(H2,14,17,18)(H4,12,13,15,16)
InChIKeyVCLCHPKZLVYQHA-UHFFFAOYSA-N
XLogP-0.96
TPSA141.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethynyl-4-methyl-5-sulfamoylbenzoate
CID 18937057
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
CID 18937160
2-amino-4-chloro-N-(diaminomethylidene)-5-sulfamoylbenzamide;dihydrochloride
CID 22376922
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
methyl 2-cyano-4-methyl-5-sulfamoylbenzoate
CID 18937228
N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 18937293
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10853398
2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 18976358

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide (CID 18937344) is N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide is C#Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide?
The InChIKey is VCLCHPKZLVYQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-3-7-4-6(2)9(19(14,17)18)5-8(7)10(16)15-11(12)13/h1,4-5H,2H3,(H2,14,17,18)(H4,12,13,15,16).
What are the key properties of N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide?
N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide has a molecular weight of 280.31 g/mol, XLogP of -0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethynyl-4-methyl-5-sulfamoylbenzamide is sourced from PubChem (CID 18937344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).