N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide

C28H30N2O7S — CID 12000517

IUPACN-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H30N2O7S/c1-19-9-12-23(13-10-19)38(33,34)29-24(21-11-14-25(35-2)26(16-21)36-3)17-27(31)30-22(18-37-28(30)32)15-20-7-5-4-6-8-20/h4-14,16,22,24,29H,15,17-18H2,1-3H3/t22-,24-/m0/s1
InChIKeyLYVDBBDTSIURMX-UPVQGACJSA-N
MW538.62 g/mol
LogP4.01
Rot. Bonds10

About N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide

N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide (PubChem CID 12000517) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
PubChem CID12000517
Molecular FormulaC28H30N2O7S
Molecular Weight538.62 g/mol
Exact Mass538.18
IUPAC NameN-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H30N2O7S/c1-19-9-12-23(13-10-19)38(33,34)29-24(21-11-14-25(35-2)26(16-21)36-3)17-27(31)30-22(18-37-28(30)32)15-20-7-5-4-6-8-20/h4-14,16,22,24,29H,15,17-18H2,1-3H3/t22-,24-/m0/s1
InChIKeyLYVDBBDTSIURMX-UPVQGACJSA-N
XLogP4.01
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 651622
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
4-benzyl-3-[2-(4-methoxy-3-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69145722
N-[(1R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-diazo-1-(4-fluorophenyl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 135454960
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
(4S)-4-benzyl-3-[(3S)-3-(3-methoxyphenyl)-4-nitrobutanoyl]-1,3-oxazolidin-2-one
CID 57065946
4-benzyl-3-[4-(4-methoxynaphthalen-1-yl)butanoyl]-1,3-oxazolidin-2-one
CID 134346351
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
(2S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-2-(4-methylphenyl)-4-phenylbutane-1,4-dione
CID 102516311
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide (CID 12000517) is N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide is COc1ccc([C@H](CC(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
The InChIKey is LYVDBBDTSIURMX-UPVQGACJSA-N. The full InChI is InChI=1S/C28H30N2O7S/c1-19-9-12-23(13-10-19)38(33,34)29-24(21-11-14-25(35-2)26(16-21)36-3)17-27(31)30-22(18-37-28(30)32)15-20-7-5-4-6-8-20/h4-14,16,22,24,29H,15,17-18H2,1-3H3/t22-,24-/m0/s1.
What are the key properties of N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide?
N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide has a molecular weight of 538.62 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 12000517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).