N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide

C14H17N5O3S — CID 10592895

IUPACN-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide
SMILESCc1cc(-n2ccnc2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H17N5O3S/c1-8-6-11(19-5-4-17-9(19)2)12(23(3,21)22)7-10(8)13(20)18-14(15)16/h4-7H,1-3H3,(H4,15,16,18,20)
InChIKeyBFCBIXDAONCBHY-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.31
Rot. Bonds3

About N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide (PubChem CID 10592895) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide
PubChem CID10592895
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide
SMILESCc1cc(-n2ccnc2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C14H17N5O3S/c1-8-6-11(19-5-4-17-9(19)2)12(23(3,21)22)7-10(8)13(20)18-14(15)16/h4-7H,1-3H3,(H4,15,16,18,20)
InChIKeyBFCBIXDAONCBHY-UHFFFAOYSA-N
XLogP0.31
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide (CID 10592895) is N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide is Cc1cc(-n2ccnc2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide?
The InChIKey is BFCBIXDAONCBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-8-6-11(19-5-4-17-9(19)2)12(23(3,21)22)7-10(8)13(20)18-14(15)16/h4-7H,1-3H3,(H4,15,16,18,20).
What are the key properties of N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide has a molecular weight of 335.39 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-(2-methylimidazol-1-yl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 10592895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).