2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C22H19IN2O5S — CID 126274709

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19IN2O5S/c23-17-7-9-18(10-8-17)25(31(27,28)19-4-2-1-3-5-19)14-22(26)24-13-16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,24,26)
InChIKeyVLGMNXNTSUDWKN-UHFFFAOYSA-N
MW550.37 g/mol
LogP3.53
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 126274709) has the molecular formula C22H19IN2O5S and a molecular weight of 550.37 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID126274709
Molecular FormulaC22H19IN2O5S
Molecular Weight550.37 g/mol
Exact Mass550.01
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19IN2O5S/c23-17-7-9-18(10-8-17)25(31(27,28)19-4-2-1-3-5-19)14-22(26)24-13-16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,24,26)
InChIKeyVLGMNXNTSUDWKN-UHFFFAOYSA-N
XLogP3.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 21372613
2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257
N-(1,3-benzodioxol-5-ylmethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2973295
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 126392238
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 3955567
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575992
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 17457343
2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 126390259
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126276142
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 126274709) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is VLGMNXNTSUDWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19IN2O5S/c23-17-7-9-18(10-8-17)25(31(27,28)19-4-2-1-3-5-19)14-22(26)24-13-16-6-11-20-21(12-16)30-15-29-20/h1-12H,13-15H2,(H,24,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 550.37 g/mol, XLogP of 3.53, 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-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 126274709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).