4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide

C16H13ClF3N3O3S — CID 18927402

IUPAC4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(S(=O)(=O)c2ccccc2Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H13ClF3N3O3S/c1-8-6-13(27(25,26)12-5-3-2-4-11(12)17)10(16(18,19)20)7-9(8)14(24)23-15(21)22/h2-7H,1H3,(H4,21,22,23,24)
InChIKeyVANANSSALJAPQU-UHFFFAOYSA-N
MW419.81 g/mol
LogP2.91
Rot. Bonds3

About 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide

4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide (PubChem CID 18927402) has the molecular formula C16H13ClF3N3O3S and a molecular weight of 419.81 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
PubChem CID18927402
Molecular FormulaC16H13ClF3N3O3S
Molecular Weight419.81 g/mol
Exact Mass419.03
IUPAC Name4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(S(=O)(=O)c2ccccc2Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H13ClF3N3O3S/c1-8-6-13(27(25,26)12-5-3-2-4-11(12)17)10(16(18,19)20)7-9(8)14(24)23-15(21)22/h2-7H,1H3,(H4,21,22,23,24)
InChIKeyVANANSSALJAPQU-UHFFFAOYSA-N
XLogP2.91
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide (CID 18927402) is 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide is Cc1cc(S(=O)(=O)c2ccccc2Cl)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is VANANSSALJAPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3S/c1-8-6-13(27(25,26)12-5-3-2-4-11(12)17)10(16(18,19)20)7-9(8)14(24)23-15(21)22/h2-7H,1H3,(H4,21,22,23,24).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide?
4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 419.81 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18927402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).