2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid

C18H21NO6S — CID 14579454

IUPAC2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(CC(C)NS(=O)(=O)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C18H21NO6S/c1-13(19-26(22,23)15-6-4-3-5-7-15)10-14-8-9-16(17(11-14)24-2)25-12-18(20)21/h3-9,11,13,19H,10,12H2,1-2H3,(H,20,21)
InChIKeyAKEKWFKXCIXPCV-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.07
Rot. Bonds9

About 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid

2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid (PubChem CID 14579454) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
PubChem CID14579454
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(CC(C)NS(=O)(=O)c2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C18H21NO6S/c1-13(19-26(22,23)15-6-4-3-5-7-15)10-14-8-9-16(17(11-14)24-2)25-12-18(20)21/h3-9,11,13,19H,10,12H2,1-2H3,(H,20,21)
InChIKeyAKEKWFKXCIXPCV-UHFFFAOYSA-N
XLogP2.07
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(benzenesulfonamido)propyl]-2-fluorophenoxy]acetic acid
CID 14579458
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
ethyl 2-[4-[2-(benzenesulfonamido)propyl]phenoxy]acetate
CID 14579356
(2S)-2-(benzenesulfonamido)-N-(3,4-dimethoxyphenyl)propanamide
CID 51432486
5-[(2S)-2-(benzenesulfonamido)-3-oxo-3-(3-phenylpropylamino)propyl]-2-(carboxymethoxy)benzoic acid
CID 10119675
2-[2-amino-4-[2-(benzenesulfonamido)-3-oxo-3-(4-phenylbutylamino)propyl]phenoxy]acetic acid
CID 21132852
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 42563714
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 43872765
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55928308
(2R)-2-(benzenesulfonamido)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 92645937
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 27647424
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]propanamide
CID 40730942

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid (CID 14579454) is 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid is COc1cc(CC(C)NS(=O)(=O)c2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is AKEKWFKXCIXPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-13(19-26(22,23)15-6-4-3-5-7-15)10-14-8-9-16(17(11-14)24-2)25-12-18(20)21/h3-9,11,13,19H,10,12H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid?
2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 379.43 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzenesulfonamido)propyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 14579454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).