5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid

C22H22N2O5S — CID 69236581

IUPAC5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1ccc(Oc2cccnc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C22H22N2O5S/c1-4-24(17-7-9-18(10-8-17)29-19-6-5-11-23-14-19)30(27,28)20-12-15(2)16(3)21(13-20)22(25)26/h5-14H,4H2,1-3H3,(H,25,26)
InChIKeyANLDAFHHKODLEM-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.40
Rot. Bonds7

About 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid

5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid (PubChem CID 69236581) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
PubChem CID69236581
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
SMILESCCN(c1ccc(Oc2cccnc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C22H22N2O5S/c1-4-24(17-7-9-18(10-8-17)29-19-6-5-11-23-14-19)30(27,28)20-12-15(2)16(3)21(13-20)22(25)26/h5-14H,4H2,1-3H3,(H,25,26)
InChIKeyANLDAFHHKODLEM-UHFFFAOYSA-N
XLogP4.40
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236155
5-[ethyl-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 69236555
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510
5-[[4-[(2,3-difluorophenyl)methoxy]phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoic acid
CID 69236804
5-[ethyl-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]sulfamoyl]-2,3-dimethylbenzoic acid
CID 87744634
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
N-(4-ethoxyphenyl)-N-ethylpyridine-3-sulfonamide
CID 4105425
5-[ethyl-[4-(4-fluorophenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoic acid
CID 87746730
5-[ethyl-(5-methyl-2-phenyl-1,3-thiazol-4-yl)sulfamoyl]-2,3-dimethylbenzoic acid
CID 69235589
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
2-[N-(benzenesulfonyl)-4-phenoxyanilino]-N-(pyridin-3-ylmethyl)acetamide
CID 126413663
4-pyridin-3-yloxybenzoic acid
CID 22261667

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid?
The IUPAC name of 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid (CID 69236581) is 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid is CCN(c1ccc(Oc2cccnc2)cc1)S(=O)(=O)c1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid?
The InChIKey is ANLDAFHHKODLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-4-24(17-7-9-18(10-8-17)29-19-6-5-11-23-14-19)30(27,28)20-12-15(2)16(3)21(13-20)22(25)26/h5-14H,4H2,1-3H3,(H,25,26).
What are the key properties of 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid?
5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid has a molecular weight of 426.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-(4-pyridin-3-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 69236581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).