N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide

C24H23N3O5S — CID 4588330

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NN=Cc2cccc3c2OCCO3)cc1)c1ccccc1
InChIInChI=1S/C24H23N3O5S/c1-33(29,30)27(21-7-3-2-4-8-21)17-18-10-12-19(13-11-18)24(28)26-25-16-20-6-5-9-22-23(20)32-15-14-31-22/h2-13,16H,14-15,17H2,1H3,(H,26,28)
InChIKeyQHONDXDRMFLDDW-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.19
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide (PubChem CID 4588330) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide
PubChem CID4588330
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NN=Cc2cccc3c2OCCO3)cc1)c1ccccc1
InChIInChI=1S/C24H23N3O5S/c1-33(29,30)27(21-7-3-2-4-8-21)17-18-10-12-19(13-11-18)24(28)26-25-16-20-6-5-9-22-23(20)32-15-14-31-22/h2-13,16H,14-15,17H2,1H3,(H,26,28)
InChIKeyQHONDXDRMFLDDW-UHFFFAOYSA-N
XLogP3.19
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.19
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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Related Compounds

4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150848
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 28588974
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-fluorophenyl)methylideneamino]benzamide
CID 28588982
4-[benzyl(methylsulfonyl)amino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1361978
N-[(Z)-(2-chloroquinolin-3-yl)methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92648489
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137150873
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(Z)-naphthalen-1-ylmethylideneamino]benzamide
CID 28588326
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 126033173
N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 94837705
4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 5139007

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide (CID 4588330) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)NN=Cc2cccc3c2OCCO3)cc1)c1ccccc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is QHONDXDRMFLDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-33(29,30)27(21-7-3-2-4-8-21)17-18-10-12-19(13-11-18)24(28)26-25-16-20-6-5-9-22-23(20)32-15-14-31-22/h2-13,16H,14-15,17H2,1H3,(H,26,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 465.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 4588330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).