4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C27H29NO6S — CID 154451568

IUPAC4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(Cc2ccc(OCc3ccccc3CS(=O)(=O)c3ccccc3)cc2)N1C(=O)O
InChIInChI=1S/C27H29NO6S/c1-27(2)28(26(29)30)23(18-34-27)16-20-12-14-24(15-13-20)33-17-21-8-6-7-9-22(21)19-35(31,32)25-10-4-3-5-11-25/h3-15,23H,16-19H2,1-2H3,(H,29,30)
InChIKeyHSOUXIQFJCNANL-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.90
Rot. Bonds8

About 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 154451568) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID154451568
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OCC(Cc2ccc(OCc3ccccc3CS(=O)(=O)c3ccccc3)cc2)N1C(=O)O
InChIInChI=1S/C27H29NO6S/c1-27(2)28(26(29)30)23(18-34-27)16-20-12-14-24(15-13-20)33-17-21-8-6-7-9-22(21)19-35(31,32)25-10-4-3-5-11-25/h3-15,23H,16-19H2,1-2H3,(H,29,30)
InChIKeyHSOUXIQFJCNANL-UHFFFAOYSA-N
XLogP4.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid with MolForge

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Related Compounds

2,2-dimethyl-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 70067044
1-(benzenesulfonylmethyl)-2-(phenoxymethyl)benzene
CID 90995304
4-[[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 70068534
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
(4R)-4-[(4-bromophenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 135361412
4-[(benzylamino)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 71255191
[2-(4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-2-oxoethyl] benzenesulfinate
CID 59034679
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
2-(benzenesulfonyl)-2-diazo-1-(4-ethyl-2,2-dimethyl-1,3-oxazolidin-3-yl)ethanone
CID 85374801
1-(benzenesulfonylmethyl)-2-(methoxymethyl)benzene
CID 122679524
methyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 11501660
4-[2-(4-aminophenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 118387207

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 154451568) is 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(Cc2ccc(OCc3ccccc3CS(=O)(=O)c3ccccc3)cc2)N1C(=O)O.
What is the InChIKey of 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is HSOUXIQFJCNANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-27(2)28(26(29)30)23(18-34-27)16-20-12-14-24(15-13-20)33-17-21-8-6-7-9-22(21)19-35(31,32)25-10-4-3-5-11-25/h3-15,23H,16-19H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 495.60 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(benzenesulfonylmethyl)phenyl]methoxy]phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 154451568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).