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

C27H22IN3O4S — CID 126130077

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H22IN3O4S/c28-22-13-15-23(16-14-22)31(36(33,34)26-9-5-2-6-10-26)20-27(32)30-29-19-21-11-17-25(18-12-21)35-24-7-3-1-4-8-24/h1-19H,20H2,(H,30,32)/b29-19-
InChIKeyHVEQTLMKJDDSCF-CEUNXORHSA-N
MW611.46 g/mol
LogP5.43
Rot. Bonds9

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

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 126130077) has the molecular formula C27H22IN3O4S and a molecular weight of 611.46 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
PubChem CID126130077
Molecular FormulaC27H22IN3O4S
Molecular Weight611.46 g/mol
Exact Mass611.04
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H22IN3O4S/c28-22-13-15-23(16-14-22)31(36(33,34)26-9-5-2-6-10-26)20-27(32)30-29-19-21-11-17-25(18-12-21)35-24-7-3-1-4-8-24/h1-19H,20H2,(H,30,32)/b29-19-
InChIKeyHVEQTLMKJDDSCF-CEUNXORHSA-N
XLogP5.43
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.46
LogP ≤ 55.43
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-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 126129272
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126118709
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126148520
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 3108667
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
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
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 28588611
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-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 2250542

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide (CID 126130077) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is HVEQTLMKJDDSCF-CEUNXORHSA-N. The full InChI is InChI=1S/C27H22IN3O4S/c28-22-13-15-23(16-14-22)31(36(33,34)26-9-5-2-6-10-26)20-27(32)30-29-19-21-11-17-25(18-12-21)35-24-7-3-1-4-8-24/h1-19H,20H2,(H,30,32)/b29-19-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 611.46 g/mol, XLogP of 5.43, 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-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126130077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).