3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid

C25H21NO6S3 — CID 68688304

IUPAC3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(NS(=O)(=O)c3sccc3S(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C25H21NO6S3/c27-24(28)20-8-4-6-18(16-20)12-13-19-7-5-9-21(17-19)26-35(31,32)25-23(14-15-33-25)34(29,30)22-10-2-1-3-11-22/h1-11,14-17,26H,12-13H2,(H,27,28)
InChIKeyJJBPDSSFPMSBGN-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.87
Rot. Bonds9

About 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid

3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68688304) has the molecular formula C25H21NO6S3 and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68688304
Molecular FormulaC25H21NO6S3
Molecular Weight527.65 g/mol
Exact Mass527.05
IUPAC Name3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCc2cccc(NS(=O)(=O)c3sccc3S(=O)(=O)c3ccccc3)c2)c1
InChIInChI=1S/C25H21NO6S3/c27-24(28)20-8-4-6-18(16-20)12-13-19-7-5-9-21(17-19)26-35(31,32)25-23(14-15-33-25)34(29,30)22-10-2-1-3-11-22/h1-11,14-17,26H,12-13H2,(H,27,28)
InChIKeyJJBPDSSFPMSBGN-UHFFFAOYSA-N
XLogP4.87
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68690195
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
3-[(3-ethylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 43090751
4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11545943
5-[[3-(hydroxymethyl)phenyl]sulfamoyl]thiophene-3-carboxylic acid
CID 43229124
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688369
4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688791

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 68688304) is 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid is O=C(O)c1cccc(CCc2cccc(NS(=O)(=O)c3sccc3S(=O)(=O)c3ccccc3)c2)c1.
What is the InChIKey of 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is JJBPDSSFPMSBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO6S3/c27-24(28)20-8-4-6-18(16-20)12-13-19-7-5-9-21(17-19)26-35(31,32)25-23(14-15-33-25)34(29,30)22-10-2-1-3-11-22/h1-11,14-17,26H,12-13H2,(H,27,28).
What are the key properties of 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid?
3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 527.65 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[3-(benzenesulfonyl)thiophen-2-yl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).