2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

C23H22N2O6S — CID 45486094

IUPAC2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H22N2O6S/c1-2-24-23(28)17-11-12-21(31-18-8-6-7-16(13-18)14-22(26)27)20(15-17)25-32(29,30)19-9-4-3-5-10-19/h3-13,15,25H,2,14H2,1H3,(H,24,28)(H,26,27)
InChIKeyMUKGFOVFTPVXOY-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.66
Rot. Bonds9

About 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid

2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (PubChem CID 45486094) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
PubChem CID45486094
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H22N2O6S/c1-2-24-23(28)17-11-12-21(31-18-8-6-7-16(13-18)14-22(26)27)20(15-17)25-32(29,30)19-9-4-3-5-10-19/h3-13,15,25H,2,14H2,1H3,(H,24,28)(H,26,27)
InChIKeyMUKGFOVFTPVXOY-UHFFFAOYSA-N
XLogP3.66
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Bumetanide
CID 2471
Amg-009
CID 10483360
2-(4-(2-(2,4-Dichlorophenylsulfonamido)-4-(ethylcarbamoyl)phenoxy)-3,5-dimethoxyphenyl)acetic acid
CID 9985715
(4-[2-(2,4-Dichloro-benzenesulfonyl-amino)-4-ethylcarbamoyl-phenoxy]-3-methoxy-phenyl)-acetic acid
CID 9872340
2-[4-(4-Methoxy-benzoylamino)-benzenesulfonylamino]-6-phenoxy-hex-4-ynoic acid
CID 10696977
2-(3-Chloro-5-(2-(4-chlorophenylsulfonamido)-4-(ethylcarbamoyl)phenoxy)phenyl)acetic acid
CID 45486015
2-(4-(2-(2,4-Dichlorophenylsulfonamido)-4-(ethylcarbamoyl)phenoxy)phenyl)propanoic acid
CID 45486025
2-(4-(2-(2,4-Dichlorophenylsulfonamido)-4-(ethylcarbamoyl)phenoxy)phenyl)acetic acid
CID 45486026
2-(3-(4-Carbamoyl-2-(phenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486044
2-(3-(4-(Ethylcarbamoyl)-2-(4-methylphenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486052
2-(3-(4-Acetyl-2-(phenylsulfonamido)phenoxy)phenyl)acetic acid
CID 45486095
2-[3-[2-(Benzenesulfonamido)phenoxy]phenyl]acetic acid
CID 59644626

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid (CID 45486094) is 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
The InChIKey is MUKGFOVFTPVXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c1-2-24-23(28)17-11-12-21(31-18-8-6-7-16(13-18)14-22(26)27)20(15-17)25-32(29,30)19-9-4-3-5-10-19/h3-13,15,25H,2,14H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid?
2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid has a molecular weight of 454.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzenesulfonamido)-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 45486094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).