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

C31H27ClN2O5S — CID 102213317

IUPACN-[(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
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@H](Cl)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-21-12-18-26(19-13-21)40(37,38)33-29(28(32)25-16-14-23(15-17-25)22-8-4-2-5-9-22)30(35)34-27(20-39-31(34)36)24-10-6-3-7-11-24/h2-19,27-29,33H,20H2,1H3/t27-,28-,29-/m1/s1
InChIKeyHOVGGICNFQYUNI-MPFGFTFXSA-N
MW575.09 g/mol
LogP6.01
Rot. Bonds8

About 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

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 (PubChem CID 102213317) has the molecular formula C31H27ClN2O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID102213317
Molecular FormulaC31H27ClN2O5S
Molecular Weight575.09 g/mol
Exact Mass574.13
IUPAC NameN-[(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
SMILESCc1ccc(S(=O)(=O)N[C@@H](C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@H](Cl)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H27ClN2O5S/c1-21-12-18-26(19-13-21)40(37,38)33-29(28(32)25-16-14-23(15-17-25)22-8-4-2-5-9-22)30(35)34-27(20-39-31(34)36)24-10-6-3-7-11-24/h2-19,27-29,33H,20H2,1H3/t27-,28-,29-/m1/s1
InChIKeyHOVGGICNFQYUNI-MPFGFTFXSA-N
XLogP6.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 56.01
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-[(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
N-[(2S)-2-bromo-3-oxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propyl]-4-methylbenzenesulfonamide
CID 46188536
(4S)-3-[(2S,3S)-2-bromo-3-hydroxy-3-(4-phenylphenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063290
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-[(4-fluoroanilino)-(4-methylphenyl)methyl]-5-(4-fluorophenyl)hexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 21035795
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
3-(2-methylhept-4-ynoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 123161521
(4R)-3-[(2S,3R)-2-bromo-3-(4-bromophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102063274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2C(=O)OC[C@@H]2c2ccccc2)[C@H](Cl)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HOVGGICNFQYUNI-MPFGFTFXSA-N. The full InChI is InChI=1S/C31H27ClN2O5S/c1-21-12-18-26(19-13-21)40(37,38)33-29(28(32)25-16-14-23(15-17-25)22-8-4-2-5-9-22)30(35)34-27(20-39-31(34)36)24-10-6-3-7-11-24/h2-19,27-29,33H,20H2,1H3/t27-,28-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 575.09 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102213317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).