(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide

C24H27N3O5S — CID 24956943

IUPAC(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NCc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H27N3O5S/c1-18-8-12-21(13-9-18)32-22-14-10-20(11-15-22)27(33(2,30)31)17-23(24(28)26-29)25-16-19-6-4-3-5-7-19/h3-15,23,25,29H,16-17H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeySJARSEBFYXSCRJ-QHCPKHFHSA-N
MW469.56 g/mol
LogP3.22
Rot. Bonds10

About (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide

(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide (PubChem CID 24956943) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
PubChem CID24956943
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NCc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H27N3O5S/c1-18-8-12-21(13-9-18)32-22-14-10-20(11-15-22)27(33(2,30)31)17-23(24(28)26-29)25-16-19-6-4-3-5-7-19/h3-15,23,25,29H,16-17H2,1-2H3,(H,26,28)/t23-/m0/s1
InChIKeySJARSEBFYXSCRJ-QHCPKHFHSA-N
XLogP3.22
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.22
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

N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 24955859
2-(4-fluoroanilino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 59704806
(2S)-2-anilino-N-hydroxy-3-[4-(4-iodophenoxy)-N-methylsulfonylanilino]propanamide
CID 143656789
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
(2S)-N-hydroxy-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]-2-(propan-2-ylamino)propanamide
CID 24952678
N-methyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 132632963
2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233324
N-ethyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132683602
N,2-dihydroxy-2-methyl-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 24882535
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[(4-methylphenyl)methyl]acetamide
CID 30128820
(2R)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051578
N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133176711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide?
The IUPAC name of (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide (CID 24956943) is (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide.
What is the SMILES notation for (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide?
The canonical SMILES for (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide is Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccc3)C(=O)NO)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide?
The InChIKey is SJARSEBFYXSCRJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-18-8-12-21(13-9-18)32-22-14-10-20(11-15-22)27(33(2,30)31)17-23(24(28)26-29)25-16-19-6-4-3-5-7-19/h3-15,23,25,29H,16-17H2,1-2H3,(H,26,28)/t23-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide?
(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide has a molecular weight of 469.56 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide is sourced from PubChem (CID 24956943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).