4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid

C28H32N2O5S2 — CID 142264938

IUPAC4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESCC1CN(C)C(Nc2cccc(COc3ccc(S(=O)(=O)CC(CC(=O)O)c4ccccc4)cc3)c2)S1
InChIInChI=1S/C28H32N2O5S2/c1-20-17-30(2)28(36-20)29-24-10-6-7-21(15-24)18-35-25-11-13-26(14-12-25)37(33,34)19-23(16-27(31)32)22-8-4-3-5-9-22/h3-15,20,23,28-29H,16-19H2,1-2H3,(H,31,32)
InChIKeyLXXKJJPXCBWBEX-UHFFFAOYSA-N
MW540.71 g/mol
LogP5.06
Rot. Bonds11

About 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid

4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid (PubChem CID 142264938) has the molecular formula C28H32N2O5S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
PubChem CID142264938
Molecular FormulaC28H32N2O5S2
Molecular Weight540.71 g/mol
Exact Mass540.18
IUPAC Name4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
SMILESCC1CN(C)C(Nc2cccc(COc3ccc(S(=O)(=O)CC(CC(=O)O)c4ccccc4)cc3)c2)S1
InChIInChI=1S/C28H32N2O5S2/c1-20-17-30(2)28(36-20)29-24-10-6-7-21(15-24)18-35-25-11-13-26(14-12-25)37(33,34)19-23(16-27(31)32)22-8-4-3-5-9-22/h3-15,20,23,28-29H,16-19H2,1-2H3,(H,31,32)
InChIKeyLXXKJJPXCBWBEX-UHFFFAOYSA-N
XLogP5.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid with MolForge

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Related Compounds

4-[4-[[3-[(N-cyano-N'-methylcarbamimidoyl)amino]-4-methylphenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 10152585
4-[4-[3-(ethyliminocarbamoylamino)phenoxy]phenyl]sulfonyl-3-phenylbutanoic acid
CID 70008677
(3S)-4-naphthalen-2-ylsulfonyl-3-phenylbutanoic acid
CID 124637863
ethyl 3-pyridin-3-yl-4-[4-[[3-(pyridin-3-ylmethylcarbamoylamino)phenyl]methoxy]phenyl]sulfonylbutanoate
CID 71140216
(3S)-5-[3-(methoxymethyl)anilino]-5-oxo-3-phenylpentanoic acid
CID 100816000
methyl (3R)-4-[4-[[3-isothiocyanato-5-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoate
CID 91507178
3-phenyl-4-[4-[3-(thiomorpholine-4-carbonylamino)phenyl]phenyl]sulfonylbutanoic acid
CID 22092968
4-cyano-3-[4-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]butanoic acid
CID 123285265
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
4-[[3-(phenoxymethyl)phenyl]sulfamoyl]benzoic acid
CID 154858217
1-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]-3-(4-phenylmethoxyphenyl)urea
CID 152756816
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The IUPAC name of 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid (CID 142264938) is 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid.
What is the SMILES notation for 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The canonical SMILES for 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid is CC1CN(C)C(Nc2cccc(COc3ccc(S(=O)(=O)CC(CC(=O)O)c4ccccc4)cc3)c2)S1.
What is the InChIKey of 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
The InChIKey is LXXKJJPXCBWBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S2/c1-20-17-30(2)28(36-20)29-24-10-6-7-21(15-24)18-35-25-11-13-26(14-12-25)37(33,34)19-23(16-27(31)32)22-8-4-3-5-9-22/h3-15,20,23,28-29H,16-19H2,1-2H3,(H,31,32).
What are the key properties of 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid?
4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid has a molecular weight of 540.71 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[(3,5-dimethyl-1,3-thiazolidin-2-yl)amino]phenyl]methoxy]phenyl]sulfonyl-3-phenylbutanoic acid is sourced from PubChem (CID 142264938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).