N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C16H15N3O6S2 — CID 11625681

IUPACN-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1O2
InChIInChI=1S/C16H15N3O6S2/c1-26(21,22)11-3-5-12-10(6-11)8-27(23,24)14-7-9(2-4-13(14)25-12)15(20)19-16(17)18/h2-7H,8H2,1H3,(H4,17,18,19,20)
InChIKeyHOPJQAJHNHNPIC-UHFFFAOYSA-N
MW409.45 g/mol
LogP0.58
Rot. Bonds2

About N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11625681) has the molecular formula C16H15N3O6S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11625681
Molecular FormulaC16H15N3O6S2
Molecular Weight409.45 g/mol
Exact Mass409.04
IUPAC NameN-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1O2
InChIInChI=1S/C16H15N3O6S2/c1-26(21,22)11-3-5-12-10(6-11)8-27(23,24)14-7-9(2-4-13(14)25-12)15(20)19-16(17)18/h2-7H,8H2,1H3,(H4,17,18,19,20)
InChIKeyHOPJQAJHNHNPIC-UHFFFAOYSA-N
XLogP0.58
TPSA158.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11625681) is N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is CS(=O)(=O)c1ccc2c(c1)CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1O2.
What is the InChIKey of N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is HOPJQAJHNHNPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S2/c1-26(21,22)11-3-5-12-10(6-11)8-27(23,24)14-7-9(2-4-13(14)25-12)15(20)19-16(17)18/h2-7H,8H2,1H3,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11625681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).