4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide

C23H20BrN3O4S — CID 4287720

IUPAC4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O4S/c1-2-14-31-22-13-10-19(24)15-18(22)16-25-26-23(28)17-8-11-20(12-9-17)27-32(29,30)21-6-4-3-5-7-21/h2-13,15-16,27H,1,14H2,(H,26,28)
InChIKeyAPHQVKHNFVLEEB-UHFFFAOYSA-N
MW514.40 g/mol
LogP4.58
Rot. Bonds9

About 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide

4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide (PubChem CID 4287720) has the molecular formula C23H20BrN3O4S and a molecular weight of 514.40 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide
PubChem CID4287720
Molecular FormulaC23H20BrN3O4S
Molecular Weight514.40 g/mol
Exact Mass513.04
IUPAC Name4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide
SMILESC=CCOc1ccc(Br)cc1C=NNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20BrN3O4S/c1-2-14-31-22-13-10-19(24)15-18(22)16-25-26-23(28)17-8-11-20(12-9-17)27-32(29,30)21-6-4-3-5-7-21/h2-13,15-16,27H,1,14H2,(H,26,28)
InChIKeyAPHQVKHNFVLEEB-UHFFFAOYSA-N
XLogP4.58
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(benzenesulfonamido)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 136867354
4-[(4-chlorophenyl)sulfonylamino]-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 45055049
[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
CID 5083303
[4-bromo-2-[[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4689967
4-(benzenesulfonamido)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6040213
4-(benzenesulfonamido)-N-[(Z)-(2-bromophenyl)methylideneamino]benzamide
CID 6076061
4-(benzenesulfonamido)-N-[(3-bromophenyl)methylideneamino]benzamide
CID 4620480
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126321514
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4153906
N,N'-bis[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4097295
4-phenyl-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 54788843

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide (CID 4287720) is 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide is C=CCOc1ccc(Br)cc1C=NNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide?
The InChIKey is APHQVKHNFVLEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O4S/c1-2-14-31-22-13-10-19(24)15-18(22)16-25-26-23(28)17-8-11-20(12-9-17)27-32(29,30)21-6-4-3-5-7-21/h2-13,15-16,27H,1,14H2,(H,26,28).
What are the key properties of 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide?
4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide has a molecular weight of 514.40 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamido)-N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 4287720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).