2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide

C12H12ClN5O3S — CID 10641018

IUPAC2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1-n1ccnc1
InChIInChI=1S/C12H12ClN5O3S/c1-22(20,21)10-4-7(11(19)17-12(14)15)8(13)5-9(10)18-3-2-16-6-18/h2-6H,1H3,(H4,14,15,17,19)
InChIKeyDKTWCNUKCLXPDI-UHFFFAOYSA-N
MW341.78 g/mol
LogP0.34
Rot. Bonds3

About 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide

2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide (PubChem CID 10641018) has the molecular formula C12H12ClN5O3S and a molecular weight of 341.78 g/mol. Its IUPAC name is 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide
PubChem CID10641018
Molecular FormulaC12H12ClN5O3S
Molecular Weight341.78 g/mol
Exact Mass341.03
IUPAC Name2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1-n1ccnc1
InChIInChI=1S/C12H12ClN5O3S/c1-22(20,21)10-4-7(11(19)17-12(14)15)8(13)5-9(10)18-3-2-16-6-18/h2-6H,1H3,(H4,14,15,17,19)
InChIKeyDKTWCNUKCLXPDI-UHFFFAOYSA-N
XLogP0.34
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 50.34
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 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide (CID 10641018) is 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1-n1ccnc1.
What is the InChIKey of 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide?
The InChIKey is DKTWCNUKCLXPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3S/c1-22(20,21)10-4-7(11(19)17-12(14)15)8(13)5-9(10)18-3-2-16-6-18/h2-6H,1H3,(H4,14,15,17,19).
What are the key properties of 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide?
2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide has a molecular weight of 341.78 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(diaminomethylidene)-4-imidazol-1-yl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10641018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).