N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide

C14H17N5O3S — CID 10735529

IUPACN-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(-n2ccnc2)c1C
InChIInChI=1S/C14H17N5O3S/c1-8-9(2)12(19-5-4-17-7-19)11(23(3,21)22)6-10(8)13(20)18-14(15)16/h4-7H,1-3H3,(H4,15,16,18,20)
InChIKeyNXZYYNBLBXJSPE-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.31
Rot. Bonds3

About N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide (PubChem CID 10735529) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide
PubChem CID10735529
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(-n2ccnc2)c1C
InChIInChI=1S/C14H17N5O3S/c1-8-9(2)12(19-5-4-17-7-19)11(23(3,21)22)6-10(8)13(20)18-14(15)16/h4-7H,1-3H3,(H4,15,16,18,20)
InChIKeyNXZYYNBLBXJSPE-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)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide (CID 10735529) is N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide is Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(-n2ccnc2)c1C.
What is the InChIKey of N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide?
The InChIKey is NXZYYNBLBXJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-8-9(2)12(19-5-4-17-7-19)11(23(3,21)22)6-10(8)13(20)18-14(15)16/h4-7H,1-3H3,(H4,15,16,18,20).
What are the key properties of N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-imidazol-1-yl-2,3-dimethyl-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)-4-imidazol-1-yl-2,3-dimethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10735529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).