3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid

C28H25NO5S — CID 67659831

IUPAC3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccccc2)c1CCc1ccccc1OCc1ccccc1
InChIInChI=1S/C28H25NO5S/c30-28(31)25-15-9-16-26(29-35(32,33)23-13-5-2-6-14-23)24(25)19-18-22-12-7-8-17-27(22)34-20-21-10-3-1-4-11-21/h1-17,29H,18-20H2,(H,30,31)
InChIKeyDSAZEDTXHLWSPD-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.55
Rot. Bonds10

About 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid

3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid (PubChem CID 67659831) has the molecular formula C28H25NO5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
PubChem CID67659831
Molecular FormulaC28H25NO5S
Molecular Weight487.58 g/mol
Exact Mass487.15
IUPAC Name3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
SMILESO=C(O)c1cccc(NS(=O)(=O)c2ccccc2)c1CCc1ccccc1OCc1ccccc1
InChIInChI=1S/C28H25NO5S/c30-28(31)25-15-9-16-26(29-35(32,33)23-13-5-2-6-14-23)24(25)19-18-22-12-7-8-17-27(22)34-20-21-10-3-1-4-11-21/h1-17,29H,18-20H2,(H,30,31)
InChIKeyDSAZEDTXHLWSPD-UHFFFAOYSA-N
XLogP5.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70053519
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
CID 87937653
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
2-[[3-(4-fluorophenyl)phenyl]sulfonylamino]benzoic acid
CID 123387963
4-(chloromethyl)-2-[(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
CID 174494242
benzyl 2-[(3-aminophenyl)sulfonylamino]benzoate
CID 4784542
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
N-(4-hydroxy-3-phenylmethoxyphenyl)benzenesulfonamide
CID 134878745

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
The IUPAC name of 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid (CID 67659831) is 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid.
What is the SMILES notation for 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
The canonical SMILES for 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid is O=C(O)c1cccc(NS(=O)(=O)c2ccccc2)c1CCc1ccccc1OCc1ccccc1.
What is the InChIKey of 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
The InChIKey is DSAZEDTXHLWSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5S/c30-28(31)25-15-9-16-26(29-35(32,33)23-13-5-2-6-14-23)24(25)19-18-22-12-7-8-17-27(22)34-20-21-10-3-1-4-11-21/h1-17,29H,18-20H2,(H,30,31).
What are the key properties of 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid?
3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid has a molecular weight of 487.58 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonamido)-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid is sourced from PubChem (CID 67659831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).