(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one

C21H23N3O6S — CID 74226305

IUPAC(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H23N3O6S/c25-21-23(18(15-30-21)14-16-6-2-1-3-7-16)17-10-12-22(13-11-17)31(28,29)20-9-5-4-8-19(20)24(26)27/h1-9,17-18H,10-15H2/t18-/m0/s1
InChIKeyLOQXASYYGBUSST-SFHVURJKSA-N
MW445.50 g/mol
LogP2.81
Rot. Bonds6

About (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 74226305) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID74226305
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H23N3O6S/c25-21-23(18(15-30-21)14-16-6-2-1-3-7-16)17-10-12-22(13-11-17)31(28,29)20-9-5-4-8-19(20)24(26)27/h1-9,17-18H,10-15H2/t18-/m0/s1
InChIKeyLOQXASYYGBUSST-SFHVURJKSA-N
XLogP2.81
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
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'}

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Related Compounds

4-benzyl-3-(1-quinolin-8-ylsulfonylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 3826075
(4S)-4-benzyl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
CID 74227910
4-benzyl-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3873723
4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1,3-oxazolidin-2-one
CID 3668834
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
4-benzyl-3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3766970
ethenyl 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 3857415
4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
CID 90494802
1-(2-nitrophenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 2902712

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one (CID 74226305) is (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is LOQXASYYGBUSST-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O6S/c25-21-23(18(15-30-21)14-16-6-2-1-3-7-16)17-10-12-22(13-11-17)31(28,29)20-9-5-4-8-19(20)24(26)27/h1-9,17-18H,10-15H2/t18-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 445.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 74226305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).