2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C21H18ClNO4S — CID 68688369

IUPAC2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClNO4S/c22-17-10-12-19(13-11-17)28(26,27)23-18-6-3-4-15(14-18)8-9-16-5-1-2-7-20(16)21(24)25/h1-7,10-14,23H,8-9H2,(H,24,25)
InChIKeyNWJBFBLDFOLNFC-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.62
Rot. Bonds7

About 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68688369) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68688369
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClNO4S/c22-17-10-12-19(13-11-17)28(26,27)23-18-6-3-4-15(14-18)8-9-16-5-1-2-7-20(16)21(24)25/h1-7,10-14,23H,8-9H2,(H,24,25)
InChIKeyNWJBFBLDFOLNFC-UHFFFAOYSA-N
XLogP4.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691582
2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945
3-[(4-chlorophenyl)sulfonylamino]benzoic acid
CID 773554
2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691726
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
N-[3-[3-(4-benzylpiperazin-1-yl)-2-oxopropyl]phenyl]-4-chlorobenzenesulfonamide;dihydrochloride
CID 67759878
2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
N-[3-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-4-chlorobenzenesulfonamide
CID 46379462
N-[3-(3-aminopropyl)phenyl]benzenesulfonamide
CID 11849197

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68688369) is 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is O=C(O)c1ccccc1CCc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is NWJBFBLDFOLNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c22-17-10-12-19(13-11-17)28(26,27)23-18-6-3-4-15(14-18)8-9-16-5-1-2-7-20(16)21(24)25/h1-7,10-14,23H,8-9H2,(H,24,25).
What are the key properties of 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 415.90 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68688369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).