N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

C21H25N3O6S — CID 101340172

IUPACN-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(C[C@H]1OC(=O)N[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6S/c1-15(2)13-23(31(28,29)18-10-8-17(9-11-18)24(26)27)14-20-19(22-21(25)30-20)12-16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3,(H,22,25)/t19-,20+/m0/s1
InChIKeyLFTJIWUBLMIGAO-VQTJNVASSA-N
MW447.51 g/mol
LogP2.96
Rot. Bonds9

About N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide

N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 101340172) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
PubChem CID101340172
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
SMILESCC(C)CN(C[C@H]1OC(=O)N[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N3O6S/c1-15(2)13-23(31(28,29)18-10-8-17(9-11-18)24(26)27)14-20-19(22-21(25)30-20)12-16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3,(H,22,25)/t19-,20+/m0/s1
InChIKeyLFTJIWUBLMIGAO-VQTJNVASSA-N
XLogP2.96
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide 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-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide (CID 101340172) is N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is CC(C)CN(C[C@H]1OC(=O)N[C@H]1Cc1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is LFTJIWUBLMIGAO-VQTJNVASSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-15(2)13-23(31(28,29)18-10-8-17(9-11-18)24(26)27)14-20-19(22-21(25)30-20)12-16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3,(H,22,25)/t19-,20+/m0/s1.
What are the key properties of N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide?
N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 447.51 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 101340172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).