4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

C23H19N3O6S — CID 46255520

IUPAC4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O
InChIInChI=1S/C23H19N3O6S/c1-32-20-9-8-17(26(29)30)12-18(20)24-23(28)16-7-10-21-19(11-16)25(22(27)14-33(21)31)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeySSMTYLQGOHDKIV-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.51
Rot. Bonds6

About 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide

4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (PubChem CID 46255520) has the molecular formula C23H19N3O6S and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
PubChem CID46255520
Molecular FormulaC23H19N3O6S
Molecular Weight465.49 g/mol
Exact Mass465.10
IUPAC Name4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O
InChIInChI=1S/C23H19N3O6S/c1-32-20-9-8-17(26(29)30)12-18(20)24-23(28)16-7-10-21-19(11-16)25(22(27)14-33(21)31)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,24,28)
InChIKeySSMTYLQGOHDKIV-UHFFFAOYSA-N
XLogP3.51
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide (CID 46255520) is 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2=O.
What is the InChIKey of 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
The InChIKey is SSMTYLQGOHDKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O6S/c1-32-20-9-8-17(26(29)30)12-18(20)24-23(28)16-7-10-21-19(11-16)25(22(27)14-33(21)31)13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,24,28).
What are the key properties of 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide?
4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide has a molecular weight of 465.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-methoxy-5-nitrophenyl)-1,3-dioxo-1λ4,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46255520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).