N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide

C25H22Cl2N2O5S — CID 101435979

IUPACN-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@@H](Cl)c2ccccc2Cl)cc1
InChIInChI=1S/C25H22Cl2N2O5S/c1-16-11-13-18(14-12-16)35(32,33)28-23(22(27)19-9-5-6-10-20(19)26)24(30)29-21(15-34-25(29)31)17-7-3-2-4-8-17/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+/m1/s1
InChIKeyQLKUPCVLVPHFJM-VJBWXMMDSA-N
MW533.43 g/mol
LogP5.00
Rot. Bonds7

About N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide

N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 101435979) has the molecular formula C25H22Cl2N2O5S and a molecular weight of 533.43 g/mol. Its IUPAC name is N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide
PubChem CID101435979
Molecular FormulaC25H22Cl2N2O5S
Molecular Weight533.43 g/mol
Exact Mass532.06
IUPAC NameN-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@@H](Cl)c2ccccc2Cl)cc1
InChIInChI=1S/C25H22Cl2N2O5S/c1-16-11-13-18(14-12-16)35(32,33)28-23(22(27)19-9-5-6-10-20(19)26)24(30)29-21(15-34-25(29)31)17-7-3-2-4-8-17/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+/m1/s1
InChIKeyQLKUPCVLVPHFJM-VJBWXMMDSA-N
XLogP5.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-1-chloro-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-1-(4-phenylphenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 102213317
N-[(2S)-2-bromo-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl]-4-methylbenzenesulfonamide
CID 46188536
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 12000517
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 123161521
3-[2-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 21035795
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
CID 102577146
(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063290
(4S)-3-[3-(2,6-dichloro-4-pyridinyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 174188865
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide (CID 101435979) is N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@@H](Cl)c2ccccc2Cl)cc1.
What is the InChIKey of N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is QLKUPCVLVPHFJM-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H22Cl2N2O5S/c1-16-11-13-18(14-12-16)35(32,33)28-23(22(27)19-9-5-6-10-20(19)26)24(30)29-21(15-34-25(29)31)17-7-3-2-4-8-17/h2-14,21-23,28H,15H2,1H3/t21-,22+,23+/m1/s1.
What are the key properties of N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide?
N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 533.43 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-chloro-1-(2-chlorophenyl)-3-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101435979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).