2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid

C33H36N2O8S — CID 69202846

IUPAC2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C33H36N2O8S/c1-3-41-32-20-25(11-15-28(32)33(37)38)24-9-13-27(14-10-24)42-18-17-34-21-30(36)26-12-16-31(29(19-26)35-44(2,39)40)43-22-23-7-5-4-6-8-23/h4-16,19-20,30,34-36H,3,17-18,21-22H2,1-2H3,(H,37,38)/t30-/m0/s1
InChIKeyJMCJWTLNMMTXKE-PMERELPUSA-N
MW620.72 g/mol
LogP5.10
Rot. Bonds16

About 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid

2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid (PubChem CID 69202846) has the molecular formula C33H36N2O8S and a molecular weight of 620.72 g/mol. Its IUPAC name is 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
PubChem CID69202846
Molecular FormulaC33H36N2O8S
Molecular Weight620.72 g/mol
Exact Mass620.22
IUPAC Name2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
SMILESCCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C33H36N2O8S/c1-3-41-32-20-25(11-15-28(32)33(37)38)24-9-13-27(14-10-24)42-18-17-34-21-30(36)26-12-16-31(29(19-26)35-44(2,39)40)43-22-23-7-5-4-6-8-23/h4-16,19-20,30,34-36H,3,17-18,21-22H2,1-2H3,(H,37,38)/t30-/m0/s1
InChIKeyJMCJWTLNMMTXKE-PMERELPUSA-N
XLogP5.10
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
CID 69202921
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
CID 69202804
2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate
CID 91102840
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene
CID 18615081
2-butoxy-4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]benzoic acid;hydrochloride
CID 69102577
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(3-methoxyphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134181
4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103207
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(4-methylsulfonylphenyl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 23134227
4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]-2-propan-2-ylbenzoic acid
CID 69200964

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid (CID 69202846) is 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid is CCOc1cc(-c2ccc(OCCNC[C@H](O)c3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid?
The InChIKey is JMCJWTLNMMTXKE-PMERELPUSA-N. The full InChI is InChI=1S/C33H36N2O8S/c1-3-41-32-20-25(11-15-28(32)33(37)38)24-9-13-27(14-10-24)42-18-17-34-21-30(36)26-12-16-31(29(19-26)35-44(2,39)40)43-22-23-7-5-4-6-8-23/h4-16,19-20,30,34-36H,3,17-18,21-22H2,1-2H3,(H,37,38)/t30-/m0/s1.
What are the key properties of 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid?
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid has a molecular weight of 620.72 g/mol, XLogP of 5.10, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 69202846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).