4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C21H17Cl2NO4S — CID 68688791

IUPAC4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1
InChIInChI=1S/C21H17Cl2NO4S/c22-17-10-11-19(23)20(13-17)29(27,28)24-18-3-1-2-15(12-18)5-4-14-6-8-16(9-7-14)21(25)26/h1-3,6-13,24H,4-5H2,(H,25,26)
InChIKeyLNMUNRVHJCUSTE-UHFFFAOYSA-N
MW450.34 g/mol
LogP5.28
Rot. Bonds7

About 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68688791) has the molecular formula C21H17Cl2NO4S and a molecular weight of 450.34 g/mol. Its IUPAC name is 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68688791
Molecular FormulaC21H17Cl2NO4S
Molecular Weight450.34 g/mol
Exact Mass449.03
IUPAC Name4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1
InChIInChI=1S/C21H17Cl2NO4S/c22-17-10-11-19(23)20(13-17)29(27,28)24-18-3-1-2-15(12-18)5-4-14-6-8-16(9-7-14)21(25)26/h1-3,6-13,24H,4-5H2,(H,25,26)
InChIKeyLNMUNRVHJCUSTE-UHFFFAOYSA-N
XLogP5.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dichlorophenyl)sulfonylamino]benzoic acid
CID 776763
4-[2-[3-[(2-cyanophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 11545943
3-[(2,5-dichlorophenyl)sulfonylamino]-N-ethyl-N-methylbenzamide
CID 134057882
N-(4-carbamoylphenyl)-3-[(2,5-dichlorophenyl)sulfonylamino]benzamide
CID 24640884
3-[(5-chloro-2-ethoxyphenyl)sulfonylamino]benzoic acid
CID 15943963
3-[2-[3-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689417
2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 67609479
4-[2-[4-[(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689846
3-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 2079648
4-[[3-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 11977548
N-(3-benzoylphenyl)-2,4-dichlorobenzenesulfonamide
CID 90665331
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68688791) is 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1.
What is the InChIKey of 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is LNMUNRVHJCUSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO4S/c22-17-10-11-19(23)20(13-17)29(27,28)24-18-3-1-2-15(12-18)5-4-14-6-8-16(9-7-14)21(25)26/h1-3,6-13,24H,4-5H2,(H,25,26).
What are the key properties of 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 450.34 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).