N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide

C25H22N2O5S — CID 10434483

IUPACN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H22N2O5S/c28-24(27-22(18-32-25(27)29)17-20-7-3-1-4-8-20)16-13-19-11-14-21(15-12-19)26-33(30,31)23-9-5-2-6-10-23/h1-16,22,26H,17-18H2/b16-13+/t22-/m0/s1
InChIKeyGJLLKYUMOCHLLQ-ANCZKMTESA-N
MW462.53 g/mol
LogP4.09
Rot. Bonds7

About N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide

N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide (PubChem CID 10434483) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide
PubChem CID10434483
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC NameN-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide
SMILESO=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C25H22N2O5S/c28-24(27-22(18-32-25(27)29)17-20-7-3-1-4-8-20)16-13-19-11-14-21(15-12-19)26-33(30,31)23-9-5-2-6-10-23/h1-16,22,26H,17-18H2/b16-13+/t22-/m0/s1
InChIKeyGJLLKYUMOCHLLQ-ANCZKMTESA-N
XLogP4.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(((5s)-4-benzyl-2-oxooxazolidin-5-yl)methyl)-N-isobutylbenzenesulfonamide
CID 166175285
(4S)-3-[(E)-3-(4-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10087482
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
CID 10413897
3-[(E)-3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 59928457
(4S)-3-[(E)-3-(3-aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 59928594
N-[3-(3-methyl-2-oxo-1,3-oxazolidin-4-yl)phenyl]-4-phenylbenzenesulfonamide
CID 67358320
N-[3-[(4R)-3-methyl-2-oxo-1,3-oxazolidin-4-yl]phenyl]-4-phenylbenzenesulfonamide
CID 68033177
N-[2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]ethyl]benzenesulfonamide
CID 69825285
3-[3-(3-Aminophenyl)prop-2-enoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 72598097
N-[4-[[3-(1-cyclohexylethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]benzenesulfonamide
CID 87275163
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrosobenzenesulfonamide
CID 89269583
N-[4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]-4-nitrobenzenesulfonamide
CID 90797330

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide (CID 10434483) is N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide is O=C(/C=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide?
The InChIKey is GJLLKYUMOCHLLQ-ANCZKMTESA-N. The full InChI is InChI=1S/C25H22N2O5S/c28-24(27-22(18-32-25(27)29)17-20-7-3-1-4-8-20)16-13-19-11-14-21(15-12-19)26-33(30,31)23-9-5-2-6-10-23/h1-16,22,26H,17-18H2/b16-13+/t22-/m0/s1.
What are the key properties of N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide?
N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide has a molecular weight of 462.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10434483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).