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

C24H25NO4S — CID 68691582

IUPAC2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C24H25NO4S/c1-17(2)19-12-14-22(15-13-19)30(28,29)25-21-8-5-6-18(16-21)10-11-20-7-3-4-9-23(20)24(26)27/h3-9,12-17,25H,10-11H2,1-2H3,(H,26,27)
InChIKeyPECRPOZKZYGBHJ-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.09
Rot. Bonds8

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

2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 68691582) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID68691582
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Name2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)cc1
InChIInChI=1S/C24H25NO4S/c1-17(2)19-12-14-22(15-13-19)30(28,29)25-21-8-5-6-18(16-21)10-11-20-7-3-4-9-23(20)24(26)27/h3-9,12-17,25H,10-11H2,1-2H3,(H,26,27)
InChIKeyPECRPOZKZYGBHJ-UHFFFAOYSA-N
XLogP5.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[3-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688369
2-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68686933
2-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68691726
2-[2-[4-[(4-propylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[4-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 158704786
2-[2-[3-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;2-[2-[3-[(3-methoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158194945
2-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68690589
3-[2-[3-[(4-acetamidophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688702
3-[2-[3-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687740
2-[benzyl(methyl)amino]-5-[(4-propan-2-ylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024608
3-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
CID 18084674
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
2-[2-[2-[(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68687615

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 68691582) is 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2cccc(CCc3ccccc3C(=O)O)c2)cc1.
What is the InChIKey of 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is PECRPOZKZYGBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-17(2)19-12-14-22(15-13-19)30(28,29)25-21-8-5-6-18(16-21)10-11-20-7-3-4-9-23(20)24(26)27/h3-9,12-17,25H,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 423.53 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 68691582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).