3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid

C23H19Cl2NO4S — CID 177371424

IUPAC3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(N(CC3CC3)S(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H19Cl2NO4S/c24-20-5-2-6-21(25)22(20)31(29,30)26(14-15-7-8-15)19-11-9-16(10-12-19)17-3-1-4-18(13-17)23(27)28/h1-6,9-13,15H,7-8,14H2,(H,27,28)
InChIKeyRWZNKUWGEMSJFF-UHFFFAOYSA-N
MW476.38 g/mol
LogP5.96
Rot. Bonds7

About 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid

3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid (PubChem CID 177371424) has the molecular formula C23H19Cl2NO4S and a molecular weight of 476.38 g/mol. Its IUPAC name is 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid
PubChem CID177371424
Molecular FormulaC23H19Cl2NO4S
Molecular Weight476.38 g/mol
Exact Mass475.04
IUPAC Name3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(N(CC3CC3)S(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C23H19Cl2NO4S/c24-20-5-2-6-21(25)22(20)31(29,30)26(14-15-7-8-15)19-11-9-16(10-12-19)17-3-1-4-18(13-17)23(27)28/h1-6,9-13,15H,7-8,14H2,(H,27,28)
InChIKeyRWZNKUWGEMSJFF-UHFFFAOYSA-N
XLogP5.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid?
The IUPAC name of 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid (CID 177371424) is 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(N(CC3CC3)S(=O)(=O)c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid?
The InChIKey is RWZNKUWGEMSJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO4S/c24-20-5-2-6-21(25)22(20)31(29,30)26(14-15-7-8-15)19-11-9-16(10-12-19)17-3-1-4-18(13-17)23(27)28/h1-6,9-13,15H,7-8,14H2,(H,27,28).
What are the key properties of 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid?
3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid has a molecular weight of 476.38 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropylmethyl-(2,6-dichlorophenyl)sulfonylamino]phenyl]benzoic acid is sourced from PubChem (CID 177371424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).