2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide

C29H27N3O5S — CID 6872376

IUPAC2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C29H27N3O5S/c1-36-27-19-11-14-23(28(27)37-2)20-30-31-29(33)25-17-9-10-18-26(25)32(21-22-12-5-3-6-13-22)38(34,35)24-15-7-4-8-16-24/h3-20H,21H2,1-2H3,(H,31,33)/b30-20+
InChIKeyBJANRSQNYYCVHM-TWKHWXDSSA-N
MW529.62 g/mol
LogP4.86
Rot. Bonds10

About 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide

2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide (PubChem CID 6872376) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
PubChem CID6872376
Molecular FormulaC29H27N3O5S
Molecular Weight529.62 g/mol
Exact Mass529.17
IUPAC Name2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cccc(/C=N/NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C29H27N3O5S/c1-36-27-19-11-14-23(28(27)37-2)20-30-31-29(33)25-17-9-10-18-26(25)32(21-22-12-5-3-6-13-22)38(34,35)24-15-7-4-8-16-24/h3-20H,21H2,1-2H3,(H,31,33)/b30-20+
InChIKeyBJANRSQNYYCVHM-TWKHWXDSSA-N
XLogP4.86
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide (CID 6872376) is 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide is COc1cccc(/C=N/NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1OC.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is BJANRSQNYYCVHM-TWKHWXDSSA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-36-27-19-11-14-23(28(27)37-2)20-30-31-29(33)25-17-9-10-18-26(25)32(21-22-12-5-3-6-13-22)38(34,35)24-15-7-4-8-16-24/h3-20H,21H2,1-2H3,(H,31,33)/b30-20+.
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide?
2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 529.62 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 6872376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).