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

C32H34N2O7S — CID 23134144

IUPAC4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
SMILESCC(COc1ccc(-c2ccc(C(=O)O)cc2)cc1)NCC(O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C32H34N2O7S/c1-22(20-40-28-15-12-25(13-16-28)24-8-10-26(11-9-24)32(36)37)33-19-30(35)27-14-17-31(29(18-27)34-42(2,38)39)41-21-23-6-4-3-5-7-23/h3-18,22,30,33-35H,19-21H2,1-2H3,(H,36,37)
InChIKeyCDCVXGIMTDZDOX-UHFFFAOYSA-N
MW590.70 g/mol
LogP5.09
Rot. Bonds14

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

4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid (PubChem CID 23134144) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
PubChem CID23134144
Molecular FormulaC32H34N2O7S
Molecular Weight590.70 g/mol
Exact Mass590.21
IUPAC Name4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
SMILESCC(COc1ccc(-c2ccc(C(=O)O)cc2)cc1)NCC(O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C32H34N2O7S/c1-22(20-40-28-15-12-25(13-16-28)24-8-10-26(11-9-24)32(36)37)33-19-30(35)27-14-17-31(29(18-27)34-42(2,38)39)41-21-23-6-4-3-5-7-23/h3-18,22,30,33-35H,19-21H2,1-2H3,(H,36,37)
InChIKeyCDCVXGIMTDZDOX-UHFFFAOYSA-N
XLogP5.09
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
CID 69202921
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
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-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 90718334
ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 69201682
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595
2-[4-[4-[2-[[(1R,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-2,6-dimethylphenyl]phenyl]-3-phenylpropanoic acid
CID 69203359

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid (CID 23134144) is 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid is CC(COc1ccc(-c2ccc(C(=O)O)cc2)cc1)NCC(O)c1ccc(OCc2ccccc2)c(NS(C)(=O)=O)c1.
What is the InChIKey of 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid?
The InChIKey is CDCVXGIMTDZDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-22(20-40-28-15-12-25(13-16-28)24-8-10-26(11-9-24)32(36)37)33-19-30(35)27-14-17-31(29(18-27)34-42(2,38)39)41-21-23-6-4-3-5-7-23/h3-18,22,30,33-35H,19-21H2,1-2H3,(H,36,37).
What are the key properties of 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid?
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid has a molecular weight of 590.70 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid is sourced from PubChem (CID 23134144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).