2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid

C24H30N2O7S — CID 69062077

IUPAC2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(C)oc2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc12
InChIInChI=1S/C24H30N2O7S/c1-4-18(24(28)29)23-16(2)33-22-15-17(9-10-19(22)23)32-14-12-26(11-13-27)21-8-6-5-7-20(21)25-34(3,30)31/h5-10,15,18,25,27H,4,11-14H2,1-3H3,(H,28,29)
InChIKeyCPBZJOMRSYXSIB-UHFFFAOYSA-N
MW490.58 g/mol
LogP3.57
Rot. Bonds12

About 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid

2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid (PubChem CID 69062077) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid
PubChem CID69062077
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(C)oc2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc12
InChIInChI=1S/C24H30N2O7S/c1-4-18(24(28)29)23-16(2)33-22-15-17(9-10-19(22)23)32-14-12-26(11-13-27)21-8-6-5-7-20(21)25-34(3,30)31/h5-10,15,18,25,27H,4,11-14H2,1-3H3,(H,28,29)
InChIKeyCPBZJOMRSYXSIB-UHFFFAOYSA-N
XLogP3.57
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
CID 66911821
5-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-3-methyl-1H-indole-2-carboxylic acid
CID 66911918
2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 66911897
2-(2-methyl-1-benzofuran-3-yl)butanoic acid
CID 116987423
N-[5-[(1R)-2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 54267330
N-[3-[2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]phenyl]methanesulfonamide
CID 15887685
6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid
CID 57289542
N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
CID 18512211
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
(2S)-2-[[2-[4-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]acetyl]amino]-3-hydroxypropanoic acid
CID 68857947
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
2-[4-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]butanoylamino]acetic acid
CID 18512072

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid?
The IUPAC name of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid (CID 69062077) is 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid.
What is the SMILES notation for 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid?
The canonical SMILES for 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid is CCC(C(=O)O)c1c(C)oc2cc(OCCN(CCO)c3ccccc3NS(C)(=O)=O)ccc12.
What is the InChIKey of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid?
The InChIKey is CPBZJOMRSYXSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-4-18(24(28)29)23-16(2)33-22-15-17(9-10-19(22)23)32-14-12-26(11-13-27)21-8-6-5-7-20(21)25-34(3,30)31/h5-10,15,18,25,27H,4,11-14H2,1-3H3,(H,28,29).
What are the key properties of 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid?
2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid has a molecular weight of 490.58 g/mol, XLogP of 3.57, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[N-(2-hydroxyethyl)-2-(methanesulfonamido)anilino]ethoxy]-2-methyl-1-benzofuran-3-yl]butanoic acid is sourced from PubChem (CID 69062077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).