(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide

C22H22IN3O5S — CID 143656789

IUPAC(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide
SMILESCS(=O)(=O)N(C[C@H](Nc1ccccc1)C(=O)NO)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C22H22IN3O5S/c1-32(29,30)26(15-21(22(27)25-28)24-17-5-3-2-4-6-17)18-9-13-20(14-10-18)31-19-11-7-16(23)8-12-19/h2-14,21,24,28H,15H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyKKHMRHMSKDDKAB-NRFANRHFSA-N
MW567.41 g/mol
LogP3.84
Rot. Bonds9

About (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide

(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide (PubChem CID 143656789) has the molecular formula C22H22IN3O5S and a molecular weight of 567.41 g/mol. Its IUPAC name is (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide.

Molecular Properties

Compound Name(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide
PubChem CID143656789
Molecular FormulaC22H22IN3O5S
Molecular Weight567.41 g/mol
Exact Mass567.03
IUPAC Name(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide
SMILESCS(=O)(=O)N(C[C@H](Nc1ccccc1)C(=O)NO)c1ccc(Oc2ccc(I)cc2)cc1
InChIInChI=1S/C22H22IN3O5S/c1-32(29,30)26(15-21(22(27)25-28)24-17-5-3-2-4-6-17)18-9-13-20(14-10-18)31-19-11-7-16(23)8-12-19/h2-14,21,24,28H,15H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyKKHMRHMSKDDKAB-NRFANRHFSA-N
XLogP3.84
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-anilino-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide;2-(3-fluoroanilino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide;2-(4-fluoroanilino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 162223364
2-(4-fluoroanilino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 59704806
(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 24956943
2-(4-iodo-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 23968246
N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 24955859
(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide
CID 24952678
(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
CID 71104008
N-(4-bromophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 1356960
N-(3-methylbutan-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133243120
N-[(2S)-3-methylbutan-2-yl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 100563560
N-(4-acetamidophenyl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 1319046
N-[(2S)-butan-2-yl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 2271012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide?
The IUPAC name of (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide (CID 143656789) is (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide.
What is the SMILES notation for (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide?
The canonical SMILES for (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide is CS(=O)(=O)N(C[C@H](Nc1ccccc1)C(=O)NO)c1ccc(Oc2ccc(I)cc2)cc1.
What is the InChIKey of (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide?
The InChIKey is KKHMRHMSKDDKAB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22IN3O5S/c1-32(29,30)26(15-21(22(27)25-28)24-17-5-3-2-4-6-17)18-9-13-20(14-10-18)31-19-11-7-16(23)8-12-19/h2-14,21,24,28H,15H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide?
(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide has a molecular weight of 567.41 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide is sourced from PubChem (CID 143656789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).