2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide

C24H24IN3O4S — CID 126129272

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24IN3O4S/c1-18(2)32-22-14-8-19(9-15-22)16-26-27-24(29)17-28(21-12-10-20(25)11-13-21)33(30,31)23-6-4-3-5-7-23/h3-16,18H,17H2,1-2H3,(H,27,29)/b26-16-
InChIKeyCRSDEDJYFRYKIL-QQXSKIMKSA-N
MW577.44 g/mol
LogP4.42
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide (PubChem CID 126129272) has the molecular formula C24H24IN3O4S and a molecular weight of 577.44 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
PubChem CID126129272
Molecular FormulaC24H24IN3O4S
Molecular Weight577.44 g/mol
Exact Mass577.05
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCC(C)Oc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24IN3O4S/c1-18(2)32-22-14-8-19(9-15-22)16-26-27-24(29)17-28(21-12-10-20(25)11-13-21)33(30,31)23-6-4-3-5-7-23/h3-16,18H,17H2,1-2H3,(H,27,29)/b26-16-
InChIKeyCRSDEDJYFRYKIL-QQXSKIMKSA-N
XLogP4.42
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 4605307
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126118709
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[3-(4-propan-2-yloxyphenyl)propyl]acetamide
CID 43897807
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126148520
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 126032264
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137131124
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2248201
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 94838403

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide (CID 126129272) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide is CC(C)Oc1ccc(/C=N\NC(=O)CN(c2ccc(I)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
The InChIKey is CRSDEDJYFRYKIL-QQXSKIMKSA-N. The full InChI is InChI=1S/C24H24IN3O4S/c1-18(2)32-22-14-8-19(9-15-22)16-26-27-24(29)17-28(21-12-10-20(25)11-13-21)33(30,31)23-6-4-3-5-7-23/h3-16,18H,17H2,1-2H3,(H,27,29)/b26-16-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide has a molecular weight of 577.44 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126129272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).