2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide

C19H22IN3O3S — CID 126029961

IUPAC2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22IN3O3S/c1-15(8-9-16-6-4-3-5-7-16)21-22-19(24)14-23(27(2,25)26)18-12-10-17(20)11-13-18/h3-7,10-13H,8-9,14H2,1-2H3,(H,22,24)/b21-15-
InChIKeySYLKAIODJSKLLX-QNGOZBTKSA-N
MW499.37 g/mol
LogP3.18
Rot. Bonds8

About 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide

2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide (PubChem CID 126029961) has the molecular formula C19H22IN3O3S and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide
PubChem CID126029961
Molecular FormulaC19H22IN3O3S
Molecular Weight499.37 g/mol
Exact Mass499.04
IUPAC Name2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide
SMILESC/C(CCc1ccccc1)=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C19H22IN3O3S/c1-15(8-9-16-6-4-3-5-7-16)21-22-19(24)14-23(27(2,25)26)18-12-10-17(20)11-13-18/h3-7,10-13H,8-9,14H2,1-2H3,(H,22,24)/b21-15-
InChIKeySYLKAIODJSKLLX-QNGOZBTKSA-N
XLogP3.18
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dichloro-N-methylsulfonylanilino)-N-[(E)-4-phenylbutan-2-ylideneamino]acetamide
CID 46919896
2-(3-methyl-N-methylsulfonylanilino)-N-(4-phenylbutan-2-ylideneamino)acetamide
CID 3693486
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-(4-phenylbutan-2-ylideneamino)acetamide
CID 4250371
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-1-(3-iodophenyl)ethylideneamino]acetamide
CID 126030461
N-(4-acetamidophenyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 2942786
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(4-phenylbutan-2-ylideneamino)benzamide
CID 3828945
2-(4-ethyl-N-methylsulfonylanilino)-N-(propan-2-ylideneamino)acetamide
CID 126034252
2-(4-iodo-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 23968246
N-(3-benzylsulfanylpropyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 30230300
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126032064
2-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)acetamide
CID 113154154
N-[(Z)-4-phenylbutan-2-ylideneamino]methanesulfonamide
CID 5333769

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide?
The IUPAC name of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide (CID 126029961) is 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide is C/C(CCc1ccccc1)=N/NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide?
The InChIKey is SYLKAIODJSKLLX-QNGOZBTKSA-N. The full InChI is InChI=1S/C19H22IN3O3S/c1-15(8-9-16-6-4-3-5-7-16)21-22-19(24)14-23(27(2,25)26)18-12-10-17(20)11-13-18/h3-7,10-13H,8-9,14H2,1-2H3,(H,22,24)/b21-15-.
What are the key properties of 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide?
2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide has a molecular weight of 499.37 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-N-methylsulfonylanilino)-N-[(Z)-4-phenylbutan-2-ylideneamino]acetamide is sourced from PubChem (CID 126029961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).