N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

C24H22N4O7S — CID 10185868

IUPACN-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N3C)cc1
InChIInChI=1S/C24H22N4O7S/c1-26-21-12-7-18(23(29)25-14-16-5-10-20(35-2)11-6-16)13-22(21)36(33,34)27(24(26)30)15-17-3-8-19(9-4-17)28(31)32/h3-13H,14-15H2,1-2H3,(H,25,29)
InChIKeyWDAYTKNRLFKESC-UHFFFAOYSA-N
MW510.53 g/mol
LogP3.29
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide

N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (PubChem CID 10185868) has the molecular formula C24H22N4O7S and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
PubChem CID10185868
Molecular FormulaC24H22N4O7S
Molecular Weight510.53 g/mol
Exact Mass510.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N3C)cc1
InChIInChI=1S/C24H22N4O7S/c1-26-21-12-7-18(23(29)25-14-16-5-10-20(35-2)11-6-16)13-22(21)36(33,34)27(24(26)30)15-17-3-8-19(9-4-17)28(31)32/h3-13H,14-15H2,1-2H3,(H,25,29)
InChIKeyWDAYTKNRLFKESC-UHFFFAOYSA-N
XLogP3.29
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide (CID 10185868) is N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N3C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is WDAYTKNRLFKESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O7S/c1-26-21-12-7-18(23(29)25-14-16-5-10-20(35-2)11-6-16)13-22(21)36(33,34)27(24(26)30)15-17-3-8-19(9-4-17)28(31)32/h3-13H,14-15H2,1-2H3,(H,25,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide?
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 10185868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).