3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid

C25H25Cl2NO4S — CID 177371417

IUPAC3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
SMILESCC(C)CN(c1ccc(-c2ccc(CCC(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2NO4S/c1-17(2)16-28(33(31,32)25-22(26)4-3-5-23(25)27)21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-24(29)30/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,29,30)
InChIKeyZIKOUWNRGBKGJM-UHFFFAOYSA-N
MW506.45 g/mol
LogP6.53
Rot. Bonds9

About 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid

3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 177371417) has the molecular formula C25H25Cl2NO4S and a molecular weight of 506.45 g/mol. Its IUPAC name is 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
PubChem CID177371417
Molecular FormulaC25H25Cl2NO4S
Molecular Weight506.45 g/mol
Exact Mass505.09
IUPAC Name3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
SMILESCC(C)CN(c1ccc(-c2ccc(CCC(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H25Cl2NO4S/c1-17(2)16-28(33(31,32)25-22(26)4-3-5-23(25)27)21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-24(29)30/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,29,30)
InChIKeyZIKOUWNRGBKGJM-UHFFFAOYSA-N
XLogP6.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid with MolForge

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Related Compounds

4-(2-((1R)-1-(((4-chlorophenyl)sulfonyl)-2,5-difluoroanilino)ethyl)-5-fluorophenyl)butanoic acid
CID 11249248
2-[4-[(2,5-Dichlorophenyl)sulfonyl-ethylamino]phenyl]acetic acid
CID 164611385
4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
CID 177371407
3-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
CID 177371408
4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzamide
CID 177371410
2-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
CID 177371413
2-[3-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]acetic acid
CID 177371414
1-[4-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 177371415
1-[3-[4-[(2,6-Dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 177371416
3-[4-[Cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid
CID 177371424
3-[4-[4-[(4-Methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid
CID 177371425
2-[(1R)-1-[[(4-chlorophenyl)sulfonyl](2,5-difluorophenyl)amino]ethyl]-5-fluoroBenzenebutanoic acid
CID 23401859

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid (CID 177371417) is 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid is CC(C)CN(c1ccc(-c2ccc(CCC(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is ZIKOUWNRGBKGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2NO4S/c1-17(2)16-28(33(31,32)25-22(26)4-3-5-23(25)27)21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-24(29)30/h3-7,9-14,17H,8,15-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid?
3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 506.45 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 177371417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).