2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid

C24H23N3O8S2 — CID 91233335

IUPAC2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23N3O8S2/c28-23-15-27(37(33,34)26-23)21-12-11-18(14-22(21)35-16-17-7-3-1-4-8-17)13-20(24(29)30)25-36(31,32)19-9-5-2-6-10-19/h1-12,14-15,20,25-26,28H,13,16H2,(H,29,30)
InChIKeyKNTGFDROTGZSMJ-UHFFFAOYSA-N
MW545.60 g/mol
LogP2.25
Rot. Bonds10

About 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid

2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid (PubChem CID 91233335) has the molecular formula C24H23N3O8S2 and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
PubChem CID91233335
Molecular FormulaC24H23N3O8S2
Molecular Weight545.60 g/mol
Exact Mass545.09
IUPAC Name2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C24H23N3O8S2/c28-23-15-27(37(33,34)26-23)21-12-11-18(14-22(21)35-16-17-7-3-1-4-8-17)13-20(24(29)30)25-36(31,32)19-9-5-2-6-10-19/h1-12,14-15,20,25-26,28H,13,16H2,(H,29,30)
InChIKeyKNTGFDROTGZSMJ-UHFFFAOYSA-N
XLogP2.25
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-pentylpropanamide
CID 91410364
2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
CID 91063308
(2S)-2-(benzenesulfonamido)-3-[3-bromo-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-(4-phenylbutyl)propanamide
CID 123465206
5-[4-(furan-3-yl)-2-phenylmethoxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91178523
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
CID 90961949
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]benzenesulfonamide
CID 123273839
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
(2S)-3-phenyl-2-(1H-pyrazol-4-ylsulfonylamino)propanoic acid
CID 61136519
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
methyl 2-[4-[[2-acetamido-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]prop-2-enoyl]amino]butoxy]-6-hydroxybenzoate
CID 91189340

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid (CID 91233335) is 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid is O=C(O)C(Cc1ccc(N2C=C(O)NS2(=O)=O)c(OCc2ccccc2)c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid?
The InChIKey is KNTGFDROTGZSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O8S2/c28-23-15-27(37(33,34)26-23)21-12-11-18(14-22(21)35-16-17-7-3-1-4-8-17)13-20(24(29)30)25-36(31,32)19-9-5-2-6-10-19/h1-12,14-15,20,25-26,28H,13,16H2,(H,29,30).
What are the key properties of 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid?
2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid has a molecular weight of 545.60 g/mol, XLogP of 2.25, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]propanoic acid is sourced from PubChem (CID 91233335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).