4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide

C23H20BrN3O3S — CID 92648442

IUPAC4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide
SMILESC=CCN(c1ccc(C(=O)N/N=C\c2cccc(Br)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20BrN3O3S/c1-2-15-27(31(29,30)22-9-4-3-5-10-22)21-13-11-19(12-14-21)23(28)26-25-17-18-7-6-8-20(24)16-18/h2-14,16-17H,1,15H2,(H,26,28)/b25-17-
InChIKeyABFXVWJYRANTFT-UQQQWYQISA-N
MW498.40 g/mol
LogP4.59
Rot. Bonds8

About 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide

4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide (PubChem CID 92648442) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide
PubChem CID92648442
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide
SMILESC=CCN(c1ccc(C(=O)N/N=C\c2cccc(Br)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H20BrN3O3S/c1-2-15-27(31(29,30)22-9-4-3-5-10-22)21-13-11-19(12-14-21)23(28)26-25-17-18-7-6-8-20(24)16-18/h2-14,16-17H,1,15H2,(H,26,28)/b25-17-
InChIKeyABFXVWJYRANTFT-UQQQWYQISA-N
XLogP4.59
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-benzylideneamino]benzamide
CID 92648429
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 92648462
4-(benzenesulfonamido)-N-[(3-bromophenyl)methylideneamino]benzamide
CID 4620480
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-butan-2-ylideneamino]benzamide
CID 92644415
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 136738042
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(Z)-(3-bromophenyl)methylideneamino]acetamide
CID 28589218
4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 42995119
4-[(4-bromobenzoyl)amino]-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 19578867
N-(benzylideneamino)-4-[4-[(benzylideneamino)carbamoyl]phenyl]sulfonylbenzamide
CID 4301325
N-[(3-ethenylphenyl)methylideneamino]-4-phenylbenzamide
CID 75306202
N-[(3-bromophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 171134385

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide (CID 92648442) is 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide is C=CCN(c1ccc(C(=O)N/N=C\c2cccc(Br)c2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide?
The InChIKey is ABFXVWJYRANTFT-UQQQWYQISA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-2-15-27(31(29,30)22-9-4-3-5-10-22)21-13-11-19(12-14-21)23(28)26-25-17-18-7-6-8-20(24)16-18/h2-14,16-17H,1,15H2,(H,26,28)/b25-17-.
What are the key properties of 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide?
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide has a molecular weight of 498.40 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(Z)-(3-bromophenyl)methylideneamino]benzamide is sourced from PubChem (CID 92648442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).