N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide

C19H18N2O5S — CID 71580166

IUPACN-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESCS(=O)(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C19H18N2O5S/c1-27(25,26)13-17(19(23)21-24)20-18(22)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17,24H,13H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyYLCRBTZFEVWZPL-KRWDZBQOSA-N
MW386.43 g/mol
LogP0.73
Rot. Bonds5

About N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide

N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (PubChem CID 71580166) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
PubChem CID71580166
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC NameN-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide
SMILESCS(=O)(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C19H18N2O5S/c1-27(25,26)13-17(19(23)21-24)20-18(22)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17,24H,13H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyYLCRBTZFEVWZPL-KRWDZBQOSA-N
XLogP0.73
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide (CID 71580166) is N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is CS(=O)(=O)C[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
The InChIKey is YLCRBTZFEVWZPL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-27(25,26)13-17(19(23)21-24)20-18(22)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17,24H,13H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1.
What are the key properties of N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide?
N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide has a molecular weight of 386.43 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(hydroxyamino)-3-methylsulfonyl-1-oxopropan-2-yl]-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 71580166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).