4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C28H22BrN3O5S — CID 3645450

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H22BrN3O5S/c29-25-16-27-26(36-19-37-27)15-22(25)17-30-31-28(33)21-13-11-20(12-14-21)18-32(23-7-3-1-4-8-23)38(34,35)24-9-5-2-6-10-24/h1-17H,18-19H2,(H,31,33)
InChIKeyKBDCTTZFLHUNGL-UHFFFAOYSA-N
MW592.47 g/mol
LogP5.34
Rot. Bonds8

About 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide

4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 3645450) has the molecular formula C28H22BrN3O5S and a molecular weight of 592.47 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID3645450
Molecular FormulaC28H22BrN3O5S
Molecular Weight592.47 g/mol
Exact Mass591.05
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H22BrN3O5S/c29-25-16-27-26(36-19-37-27)15-22(25)17-30-31-28(33)21-13-11-20(12-14-21)18-32(23-7-3-1-4-8-23)38(34,35)24-9-5-2-6-10-24/h1-17H,18-19H2,(H,31,33)
InChIKeyKBDCTTZFLHUNGL-UHFFFAOYSA-N
XLogP5.34
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.47
LogP ≤ 55.34
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-[[N-(benzenesulfonyl)anilino]methyl]-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4658290
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 3912814
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-(morpholin-4-ylmethyl)benzamide
CID 1362638
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 98056557
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethylideneamino)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 4588330
2-[(Z)-[[4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 98056349
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657799
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
N-[(2-bromophenyl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1279970
4-[[N-(benzenesulfonyl)anilino]methyl]-N-benzylbenzamide
CID 1100953

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 3645450) is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide is O=C(NN=Cc1cc2c(cc1Br)OCO2)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is KBDCTTZFLHUNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O5S/c29-25-16-27-26(36-19-37-27)15-22(25)17-30-31-28(33)21-13-11-20(12-14-21)18-32(23-7-3-1-4-8-23)38(34,35)24-9-5-2-6-10-24/h1-17H,18-19H2,(H,31,33).
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 592.47 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 3645450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).