5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid

C22H16Cl2N2O5S — CID 24780142

IUPAC5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid
SMILESCOc1ccc(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2cccc(C#N)c2)cc1C(=O)O
InChIInChI=1S/C22H16Cl2N2O5S/c1-31-21-9-8-15(11-17(21)22(27)28)26(13-18-19(23)6-3-7-20(18)24)32(29,30)16-5-2-4-14(10-16)12-25/h2-11H,13H2,1H3,(H,27,28)
InChIKeyIURZBWKESDIYEC-UHFFFAOYSA-N
MW491.35 g/mol
LogP4.97
Rot. Bonds7

About 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid

5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid (PubChem CID 24780142) has the molecular formula C22H16Cl2N2O5S and a molecular weight of 491.35 g/mol. Its IUPAC name is 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid
PubChem CID24780142
Molecular FormulaC22H16Cl2N2O5S
Molecular Weight491.35 g/mol
Exact Mass490.02
IUPAC Name5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid
SMILESCOc1ccc(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2cccc(C#N)c2)cc1C(=O)O
InChIInChI=1S/C22H16Cl2N2O5S/c1-31-21-9-8-15(11-17(21)22(27)28)26(13-18-19(23)6-3-7-20(18)24)32(29,30)16-5-2-4-14(10-16)12-25/h2-11H,13H2,1H3,(H,27,28)
InChIKeyIURZBWKESDIYEC-UHFFFAOYSA-N
XLogP4.97
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid (CID 24780142) is 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid is COc1ccc(N(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2cccc(C#N)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid?
The InChIKey is IURZBWKESDIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O5S/c1-31-21-9-8-15(11-17(21)22(27)28)26(13-18-19(23)6-3-7-20(18)24)32(29,30)16-5-2-4-14(10-16)12-25/h2-11H,13H2,1H3,(H,27,28).
What are the key properties of 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid?
5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid has a molecular weight of 491.35 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyanophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 24780142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).