4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C16H16BrN3O5S2 — CID 18927176

IUPAC4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2ccc(Br)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16BrN3O5S2/c1-9-7-14(27(24,25)11-5-3-10(17)4-6-11)13(26(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyVEFSAVMLGAJRPA-UHFFFAOYSA-N
MW474.36 g/mol
LogP1.41
Rot. Bonds4

About 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 18927176) has the molecular formula C16H16BrN3O5S2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID18927176
Molecular FormulaC16H16BrN3O5S2
Molecular Weight474.36 g/mol
Exact Mass472.97
IUPAC Name4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2ccc(Br)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16BrN3O5S2/c1-9-7-14(27(24,25)11-5-3-10(17)4-6-11)13(26(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyVEFSAVMLGAJRPA-UHFFFAOYSA-N
XLogP1.41
TPSA149.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 51.41
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 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 18927176) is 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(S(=O)(=O)c2ccc(Br)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is VEFSAVMLGAJRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O5S2/c1-9-7-14(27(24,25)11-5-3-10(17)4-6-11)13(26(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21).
What are the key properties of 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 474.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18927176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).