4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

C27H32N2O7S — CID 69102642

IUPAC4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H32N2O7S/c1-17(2)36-26-15-20(8-10-22(26)27(32)33)19-6-4-18(5-7-19)12-13-28-16-25(31)21-9-11-24(30)23(14-21)29-37(3,34)35/h4-11,14-15,17,25,28-31H,12-13,16H2,1-3H3,(H,32,33)/t25-/m1/s1
InChIKeyXSYODGSTDUWSRP-RUZDIDTESA-N
MW528.63 g/mol
LogP3.78
Rot. Bonds12

About 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (PubChem CID 69102642) has the molecular formula C27H32N2O7S and a molecular weight of 528.63 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
PubChem CID69102642
Molecular FormulaC27H32N2O7S
Molecular Weight528.63 g/mol
Exact Mass528.19
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H32N2O7S/c1-17(2)36-26-15-20(8-10-22(26)27(32)33)19-6-4-18(5-7-19)12-13-28-16-25(31)21-9-11-24(30)23(14-21)29-37(3,34)35/h4-11,14-15,17,25,28-31H,12-13,16H2,1-3H3,(H,32,33)/t25-/m1/s1
InChIKeyXSYODGSTDUWSRP-RUZDIDTESA-N
XLogP3.78
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103271
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103262
4-[4-[2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895192
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
CID 69103748
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
CID 69103728
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69104103
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24894205

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid (CID 69102642) is 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is CC(C)Oc1cc(-c2ccc(CCNC[C@@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
The InChIKey is XSYODGSTDUWSRP-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N2O7S/c1-17(2)36-26-15-20(8-10-22(26)27(32)33)19-6-4-18(5-7-19)12-13-28-16-25(31)21-9-11-24(30)23(14-21)29-37(3,34)35/h4-11,14-15,17,25,28-31H,12-13,16H2,1-3H3,(H,32,33)/t25-/m1/s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid?
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid has a molecular weight of 528.63 g/mol, XLogP of 3.78, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid is sourced from PubChem (CID 69102642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).