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

C23H21Cl2NO4S — CID 177371408

IUPAC3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2cccc(C(=O)O)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2NO4S/c1-15(2)14-26(31(29,30)22-20(24)7-4-8-21(22)25)19-11-9-16(10-12-19)17-5-3-6-18(13-17)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeySAEMVSWPALABOM-UHFFFAOYSA-N
MW478.40 g/mol
LogP6.21
Rot. Bonds7

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

3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid (PubChem CID 177371408) has the molecular formula C23H21Cl2NO4S and a molecular weight of 478.40 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
PubChem CID177371408
Molecular FormulaC23H21Cl2NO4S
Molecular Weight478.40 g/mol
Exact Mass477.06
IUPAC Name3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2cccc(C(=O)O)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H21Cl2NO4S/c1-15(2)14-26(31(29,30)22-20(24)7-4-8-21(22)25)19-11-9-16(10-12-19)17-5-3-6-18(13-17)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28)
InChIKeySAEMVSWPALABOM-UHFFFAOYSA-N
XLogP6.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid (CID 177371408) is 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid is CC(C)CN(c1ccc(-c2cccc(C(=O)O)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
The InChIKey is SAEMVSWPALABOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4S/c1-15(2)14-26(31(29,30)22-20(24)7-4-8-21(22)25)19-11-9-16(10-12-19)17-5-3-6-18(13-17)23(27)28/h3-13,15H,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid?
3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid has a molecular weight of 478.40 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorophenyl)sulfonyl-(2-methylpropyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 177371408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).