2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid

C23H23NO7S — CID 70055930

IUPAC2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2c(OCCO)cccc2C(=O)O)c(Cc2ccccc2)c1
InChIInChI=1S/C23H23NO7S/c1-30-18-10-11-21(17(15-18)14-16-6-3-2-4-7-16)32(28,29)24-22-19(23(26)27)8-5-9-20(22)31-13-12-25/h2-11,15,24-25H,12-14H2,1H3,(H,26,27)
InChIKeyPLBNIKCSPDQSHV-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.16
Rot. Bonds10

About 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid

2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid (PubChem CID 70055930) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
PubChem CID70055930
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2c(OCCO)cccc2C(=O)O)c(Cc2ccccc2)c1
InChIInChI=1S/C23H23NO7S/c1-30-18-10-11-21(17(15-18)14-16-6-3-2-4-7-16)32(28,29)24-22-19(23(26)27)8-5-9-20(22)31-13-12-25/h2-11,15,24-25H,12-14H2,1H3,(H,26,27)
InChIKeyPLBNIKCSPDQSHV-UHFFFAOYSA-N
XLogP3.16
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 70052484
2-[2-[4-[(3-methoxyphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68688879
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-methoxy-2-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 19432678
N-(2-benzylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 22204397
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid
CID 21310893
2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
CID 11250505
2-benzyl-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 70053519
butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate
CID 70055236
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
2-[(2-benzylbenzoyl)amino]-3-methoxybenzoic acid
CID 139785553
2-[2-(3-methoxyphenoxy)ethoxy]benzoic acid
CID 20990666
2-benzyl-N-(3,4-dimethoxyphenyl)-4-fluorobenzenesulfonamide
CID 70117489

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid?
The IUPAC name of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid (CID 70055930) is 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid.
What is the SMILES notation for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid?
The canonical SMILES for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid is COc1ccc(S(=O)(=O)Nc2c(OCCO)cccc2C(=O)O)c(Cc2ccccc2)c1.
What is the InChIKey of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid?
The InChIKey is PLBNIKCSPDQSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-30-18-10-11-21(17(15-18)14-16-6-3-2-4-7-16)32(28,29)24-22-19(23(26)27)8-5-9-20(22)31-13-12-25/h2-11,15,24-25H,12-14H2,1H3,(H,26,27).
What are the key properties of 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid?
2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid has a molecular weight of 457.50 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-4-methoxyphenyl)sulfonylamino]-3-(2-hydroxyethoxy)benzoic acid is sourced from PubChem (CID 70055930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).