3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C10H11Cl2N3O3S — CID 10853398

IUPAC3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Cl)c1Cl
InChIInChI=1S/C10H11Cl2N3O3S/c1-4-5(9(16)15-10(13)14)3-6(19(2,17)18)8(12)7(4)11/h3H,1-2H3,(H4,13,14,15,16)
InChIKeyQFBSFXJGKHLSFR-UHFFFAOYSA-N
MW324.19 g/mol
LogP1.12
Rot. Bonds2

About 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10853398) has the molecular formula C10H11Cl2N3O3S and a molecular weight of 324.19 g/mol. Its IUPAC name is 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10853398
Molecular FormulaC10H11Cl2N3O3S
Molecular Weight324.19 g/mol
Exact Mass322.99
IUPAC Name3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Cl)c1Cl
InChIInChI=1S/C10H11Cl2N3O3S/c1-4-5(9(16)15-10(13)14)3-6(19(2,17)18)8(12)7(4)11/h3H,1-2H3,(H4,13,14,15,16)
InChIKeyQFBSFXJGKHLSFR-UHFFFAOYSA-N
XLogP1.12
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 51.12
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

4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 10810981
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 70193102
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
N-(diaminomethylidene)-4-methyl-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzamide
CID 18937293
4-but-1-en-2-yl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 19688132
N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
CID 172812581

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10853398) is 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is QFBSFXJGKHLSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O3S/c1-4-5(9(16)15-10(13)14)3-6(19(2,17)18)8(12)7(4)11/h3H,1-2H3,(H4,13,14,15,16).
What are the key properties of 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 324.19 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10853398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).