2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate

C32H34N2O7S — CID 91102840

IUPAC2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate
SMILESCc1cc(C(=O)OOCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc1-c1ccccc1
InChIInChI=1S/C32H34N2O7S/c1-23-19-27(13-15-28(23)25-11-7-4-8-12-25)32(36)41-40-18-17-33-21-30(35)26-14-16-31(29(20-26)34-42(2,37)38)39-22-24-9-5-3-6-10-24/h3-16,19-20,30,33-35H,17-18,21-22H2,1-2H3/t30-/m0/s1
InChIKeyLJWHEWTYODIDQN-PMERELPUSA-N
MW590.70 g/mol
LogP5.02
Rot. Bonds14

About 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate

2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate (PubChem CID 91102840) has the molecular formula C32H34N2O7S and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate
PubChem CID91102840
Molecular FormulaC32H34N2O7S
Molecular Weight590.70 g/mol
Exact Mass590.21
IUPAC Name2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate
SMILESCc1cc(C(=O)OOCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc1-c1ccccc1
InChIInChI=1S/C32H34N2O7S/c1-23-19-27(13-15-28(23)25-11-7-4-8-12-25)32(36)41-40-18-17-33-21-30(35)26-14-16-31(29(20-26)34-42(2,37)38)39-22-24-9-5-3-6-10-24/h3-16,19-20,30,33-35H,17-18,21-22H2,1-2H3/t30-/m0/s1
InChIKeyLJWHEWTYODIDQN-PMERELPUSA-N
XLogP5.02
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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
benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
CID 69202804
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
4-[4-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2-methylphenyl]benzoic acid
CID 69203455
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-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoic acid
CID 23134344
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-2,5-dimethylphenyl]benzoic acid
CID 69202175
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161
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
3-[2-[[2-[3-(dimethylsulfamoylamino)-4-phenylmethoxyphenyl]-2-hydroxyethyl]amino]ethoxy]dibenzothiophene
CID 18615081

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate?
The IUPAC name of 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate (CID 91102840) is 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate.
What is the SMILES notation for 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate?
The canonical SMILES for 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate is Cc1cc(C(=O)OOCCNC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)ccc1-c1ccccc1.
What is the InChIKey of 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate?
The InChIKey is LJWHEWTYODIDQN-PMERELPUSA-N. The full InChI is InChI=1S/C32H34N2O7S/c1-23-19-27(13-15-28(23)25-11-7-4-8-12-25)32(36)41-40-18-17-33-21-30(35)26-14-16-31(29(20-26)34-42(2,37)38)39-22-24-9-5-3-6-10-24/h3-16,19-20,30,33-35H,17-18,21-22H2,1-2H3/t30-/m0/s1.
What are the key properties of 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate?
2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate has a molecular weight of 590.70 g/mol, XLogP of 5.02, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethyl 3-methyl-4-phenylbenzenecarboperoxoate is sourced from PubChem (CID 91102840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).