2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C28H23ClIN3O4S — CID 126118709

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C28H23ClIN3O4S/c29-23-6-4-5-22(17-23)20-37-26-15-9-21(10-16-26)18-31-32-28(34)19-33(25-13-11-24(30)12-14-25)38(35,36)27-7-2-1-3-8-27/h1-18H,19-20H2,(H,32,34)/b31-18-
InChIKeyGEHPQDUFDNVVLA-MNBJERMJSA-N
MW659.93 g/mol
LogP5.87
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126118709) has the molecular formula C28H23ClIN3O4S and a molecular weight of 659.93 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126118709
Molecular FormulaC28H23ClIN3O4S
Molecular Weight659.93 g/mol
Exact Mass659.01
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C28H23ClIN3O4S/c29-23-6-4-5-22(17-23)20-37-26-15-9-21(10-16-26)18-31-32-28(34)19-33(25-13-11-24(30)12-14-25)38(35,36)27-7-2-1-3-8-27/h1-18H,19-20H2,(H,32,34)/b31-18-
InChIKeyGEHPQDUFDNVVLA-MNBJERMJSA-N
XLogP5.87
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.93
LogP ≤ 55.87
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)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126148520
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126153493
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 126033864
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126191333
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 126130077
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4064777
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 126035479
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126143655
N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 126031332
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126129272
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-[(Z)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126145902

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126118709) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is GEHPQDUFDNVVLA-MNBJERMJSA-N. The full InChI is InChI=1S/C28H23ClIN3O4S/c29-23-6-4-5-22(17-23)20-37-26-15-9-21(10-16-26)18-31-32-28(34)19-33(25-13-11-24(30)12-14-25)38(35,36)27-7-2-1-3-8-27/h1-18H,19-20H2,(H,32,34)/b31-18-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 659.93 g/mol, XLogP of 5.87, 10 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-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126118709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).