2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

C20H18IN3O3S2 — CID 126144613

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C20H18IN3O3S2/c1-15(19-8-5-13-28-19)22-23-20(25)14-24(17-11-9-16(21)10-12-17)29(26,27)18-6-3-2-4-7-18/h2-13H,14H2,1H3,(H,23,25)/b22-15-
InChIKeyZWTSNDYTHOIYCJ-JCMHNJIXSA-N
MW539.42 g/mol
LogP4.09
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (PubChem CID 126144613) has the molecular formula C20H18IN3O3S2 and a molecular weight of 539.42 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
PubChem CID126144613
Molecular FormulaC20H18IN3O3S2
Molecular Weight539.42 g/mol
Exact Mass538.98
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1cccs1
InChIInChI=1S/C20H18IN3O3S2/c1-15(19-8-5-13-28-19)22-23-20(25)14-24(17-11-9-16(21)10-12-17)29(26,27)18-6-3-2-4-7-18/h2-13H,14H2,1H3,(H,23,25)/b22-15-
InChIKeyZWTSNDYTHOIYCJ-JCMHNJIXSA-N
XLogP4.09
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 54.09
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-ethylanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 126034557
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide
CID 126030742
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 3371590
N-[4-[(Z)-N-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 126155104
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 27046938
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 5340275
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(cyclopentylideneamino)acetamide
CID 126139179
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-[(E)-1-phenylethylideneamino]acetamide
CID 43879032
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]acetamide
CID 126149335
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5335834
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6367634
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 6157928

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide (CID 126144613) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide is C/C(=N/NC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)c1cccs1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
The InChIKey is ZWTSNDYTHOIYCJ-JCMHNJIXSA-N. The full InChI is InChI=1S/C20H18IN3O3S2/c1-15(19-8-5-13-28-19)22-23-20(25)14-24(17-11-9-16(21)10-12-17)29(26,27)18-6-3-2-4-7-18/h2-13H,14H2,1H3,(H,23,25)/b22-15-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[(Z)-1-thiophen-2-ylethylideneamino]acetamide has a molecular weight of 539.42 g/mol, XLogP of 4.09, 7 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)-1-thiophen-2-ylethylideneamino]acetamide is sourced from PubChem (CID 126144613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).