benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate

C40H42N2O7S — CID 69202804

IUPACbenzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
SMILESCc1c(OCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)c1C
InChIInChI=1S/C40H42N2O7S/c1-28-29(2)38(21-19-35(28)32-14-16-33(17-15-32)40(44)49-27-31-12-8-5-9-13-31)47-23-22-41-25-37(43)34-18-20-39(36(24-34)42-50(3,45)46)48-26-30-10-6-4-7-11-30/h4-21,24,37,41-43H,22-23,25-27H2,1-3H3/t37-/m0/s1
InChIKeyPLXXSPKMMYCLFR-QNGWXLTQSA-N
MW694.85 g/mol
LogP6.98
Rot. Bonds16

About benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate

benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate (PubChem CID 69202804) has the molecular formula C40H42N2O7S and a molecular weight of 694.85 g/mol. Its IUPAC name is benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
PubChem CID69202804
Molecular FormulaC40H42N2O7S
Molecular Weight694.85 g/mol
Exact Mass694.27
IUPAC Namebenzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
SMILESCc1c(OCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)c1C
InChIInChI=1S/C40H42N2O7S/c1-28-29(2)38(21-19-35(28)32-14-16-33(17-15-32)40(44)49-27-31-12-8-5-9-13-31)47-23-22-41-25-37(43)34-18-20-39(36(24-34)42-50(3,45)46)48-26-30-10-6-4-7-11-30/h4-21,24,37,41-43H,22-23,25-27H2,1-3H3/t37-/m0/s1
InChIKeyPLXXSPKMMYCLFR-QNGWXLTQSA-N
XLogP6.98
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.85
LogP ≤ 56.98
H-Bond Donors ≤ 53
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
2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate
CID 91102840
4-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
CID 23134344
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 69201682
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,5-dimethylphenyl]benzoic acid
CID 69202175
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
CID 69203455
N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 90718334
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methoxyphenyl]benzoic acid
CID 69201569
3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene
CID 18615081

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate?
The IUPAC name of benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate (CID 69202804) is benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate.
What is the SMILES notation for benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate?
The canonical SMILES for benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate is Cc1c(OCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc(-c2ccc(C(=O)OCc3ccccc3)cc2)c1C.
What is the InChIKey of benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate?
The InChIKey is PLXXSPKMMYCLFR-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H42N2O7S/c1-28-29(2)38(21-19-35(28)32-14-16-33(17-15-32)40(44)49-27-31-12-8-5-9-13-31)47-23-22-41-25-37(43)34-18-20-39(36(24-34)42-50(3,45)46)48-26-30-10-6-4-7-11-30/h4-21,24,37,41-43H,22-23,25-27H2,1-3H3/t37-/m0/s1.
What are the key properties of benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate?
benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate has a molecular weight of 694.85 g/mol, XLogP of 6.98, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate is sourced from PubChem (CID 69202804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).