(2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide

C22H22N2O6S — CID 24956582

IUPAC(2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22N2O6S/c1-16-7-11-18(12-8-16)30-19-13-9-17(10-14-19)24(15-21(25)22(26)23-27)31(28,29)20-5-3-2-4-6-20/h2-14,21,25,27H,15H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyPDLSPVLGWRRTFM-NRFANRHFSA-N
MW442.49 g/mol
LogP2.85
Rot. Bonds8

About (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide

(2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide (PubChem CID 24956582) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
PubChem CID24956582
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name(2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C22H22N2O6S/c1-16-7-11-18(12-8-16)30-19-13-9-17(10-14-19)24(15-21(25)22(26)23-27)31(28,29)20-5-3-2-4-6-20/h2-14,21,25,27H,15H2,1H3,(H,23,26)/t21-/m0/s1
InChIKeyPDLSPVLGWRRTFM-NRFANRHFSA-N
XLogP2.85
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-N-hydroxy-2-(phenylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24806175
(S)-N-hydroxy-2-((S)-1-phenylethylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24951953
(S)-2-(cis-2,6-dimethylmorpholino)-N-hydroxy-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24954798
(S)-2-(3-fluorophenylamino)-N-hydroxy-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 44447344
N-[4-[methyl-[4-[2-(3-methylphenoxy)ethoxy]phenyl]sulfamoyl]phenyl]acetamide
CID 2535092
N-hydroxy-3-[2-(4-methoxyphenyl)ethyl-[4-(phenylcarbamoylamino)phenyl]sulfonylamino]propanamide
CID 9849291
3-[[4-(benzenesulfonamido)phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 9936924
(S)-N,2-dihydroxy-3-(N-(4-(p-tolyloxy)phenyl)methan-8-ylsulfonamido)propanamide
CID 24806172
(2S)-N,2-dihydroxy-3-[4-(4-methylphenoxy)-N-propan-2-ylsulfonylanilino]propanamide
CID 24806173
(S)-N-hydroxy-2-morpholino-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24806176
N,2-dihydroxy-2-methyl-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 24882535
(S)-N-hydroxy-2-((R)-1-phenylethylamino)-3-(N-(4-(p-tolyloxy)phenyl)methan-2-ylsulfonamido)propanamide
CID 24951952

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The IUPAC name of (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide (CID 24956582) is (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide.
What is the SMILES notation for (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The canonical SMILES for (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide is Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
The InChIKey is PDLSPVLGWRRTFM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-16-7-11-18(12-8-16)30-19-13-9-17(10-14-19)24(15-21(25)22(26)23-27)31(28,29)20-5-3-2-4-6-20/h2-14,21,25,27H,15H2,1H3,(H,23,26)/t21-/m0/s1.
What are the key properties of (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide?
(2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide has a molecular weight of 442.49 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[N-(benzenesulfonyl)-4-(4-methylphenoxy)anilino]-N,2-dihydroxypropanamide is sourced from PubChem (CID 24956582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).