[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

C21H23IN2O7S — CID 2516642

IUPAC[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C21H23IN2O7S/c1-13(2)20(21(26)31-12-19(25)23-15-5-3-4-14(22)10-15)24-32(27,28)16-6-7-17-18(11-16)30-9-8-29-17/h3-7,10-11,13,20,24H,8-9,12H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyQVTNIRDYNAAIKH-FQEVSTJZSA-N
MW574.39 g/mol
LogP2.55
Rot. Bonds8

About [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (PubChem CID 2516642) has the molecular formula C21H23IN2O7S and a molecular weight of 574.39 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
PubChem CID2516642
Molecular FormulaC21H23IN2O7S
Molecular Weight574.39 g/mol
Exact Mass574.03
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C21H23IN2O7S/c1-13(2)20(21(26)31-12-19(25)23-15-5-3-4-14(22)10-15)24-32(27,28)16-6-7-17-18(11-16)30-9-8-29-17/h3-7,10-11,13,20,24H,8-9,12H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyQVTNIRDYNAAIKH-FQEVSTJZSA-N
XLogP2.55
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3576368
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 4028398
(2S)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462964
(2R)-N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2462966
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 5042428
[3-(ethoxycarbonylamino)phenyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 55341158
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591882
N-(3-chlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 55334987
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (CID 2516642) is [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The InChIKey is QVTNIRDYNAAIKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23IN2O7S/c1-13(2)20(21(26)31-12-19(25)23-15-5-3-4-14(22)10-15)24-32(27,28)16-6-7-17-18(11-16)30-9-8-29-17/h3-7,10-11,13,20,24H,8-9,12H2,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 574.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 2516642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).