N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide

C21H27N3O6S — CID 24955859

IUPACN-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NC(=O)C(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H27N3O6S/c1-14(2)20(25)22-19(21(26)23-27)13-24(31(4,28)29)16-7-11-18(12-8-16)30-17-9-5-15(3)6-10-17/h5-12,14,19,27H,13H2,1-4H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyHTTNNOVNWHTYRY-IBGZPJMESA-N
MW449.53 g/mol
LogP2.20
Rot. Bonds9

About N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide

N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 24955859) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID24955859
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCc1ccc(Oc2ccc(N(C[C@H](NC(=O)C(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H27N3O6S/c1-14(2)20(25)22-19(21(26)23-27)13-24(31(4,28)29)16-7-11-18(12-8-16)30-17-9-5-15(3)6-10-17/h5-12,14,19,27H,13H2,1-4H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyHTTNNOVNWHTYRY-IBGZPJMESA-N
XLogP2.20
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide (CID 24955859) is N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide is Cc1ccc(Oc2ccc(N(C[C@H](NC(=O)C(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is HTTNNOVNWHTYRY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-14(2)20(25)22-19(21(26)23-27)13-24(31(4,28)29)16-7-11-18(12-8-16)30-17-9-5-15(3)6-10-17/h5-12,14,19,27H,13H2,1-4H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide?
N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 449.53 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(hydroxyamino)-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 24955859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).