benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate

C39H40N2O7S — CID 69202921

IUPACbenzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2ccccc2)ccc1-c1ccc(OCCNC[C@@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C39H40N2O7S/c1-28-23-33(39(43)48-27-30-11-7-4-8-12-30)15-19-35(28)31-13-17-34(18-14-31)46-22-21-40-25-37(42)32-16-20-38(36(24-32)41-49(2,44)45)47-26-29-9-5-3-6-10-29/h3-20,23-24,37,40-42H,21-22,25-27H2,1-2H3/t37-/m1/s1
InChIKeyHALDNCBYDMLYRD-DIPNUNPCSA-N
MW680.82 g/mol
LogP6.67
Rot. Bonds16

About benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate

benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate (PubChem CID 69202921) has the molecular formula C39H40N2O7S and a molecular weight of 680.82 g/mol. Its IUPAC name is benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namebenzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
PubChem CID69202921
Molecular FormulaC39H40N2O7S
Molecular Weight680.82 g/mol
Exact Mass680.26
IUPAC Namebenzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate
SMILESCc1cc(C(=O)OCc2ccccc2)ccc1-c1ccc(OCCNC[C@@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C39H40N2O7S/c1-28-23-33(39(43)48-27-30-11-7-4-8-12-30)15-19-35(28)31-13-17-34(18-14-31)46-22-21-40-25-37(42)32-16-20-38(36(24-32)41-49(2,44)45)47-26-29-9-5-3-6-10-29/h3-20,23-24,37,40-42H,21-22,25-27H2,1-2H3/t37-/m1/s1
InChIKeyHALDNCBYDMLYRD-DIPNUNPCSA-N
XLogP6.67
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 56.67
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-[[(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
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
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
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
ethyl 4-[4-[2-[[2-(2-amino-4-hydroxy-3-methylsulfonylphenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-3-methylbenzoate
CID 23134358
methyl 3-[4-[2-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]phenyl]benzoate
CID 23134114
N-[2-hydroxy-5-[1-hydroxy-2-[2-[4-(2-phenylmethoxyethoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 72981161

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
The IUPAC name of benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate (CID 69202921) is benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate.
What is the SMILES notation for benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
The canonical SMILES for benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate is Cc1cc(C(=O)OCc2ccccc2)ccc1-c1ccc(OCCNC[C@@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
The InChIKey is HALDNCBYDMLYRD-DIPNUNPCSA-N. The full InChI is InChI=1S/C39H40N2O7S/c1-28-23-33(39(43)48-27-30-11-7-4-8-12-30)15-19-35(28)31-13-17-34(18-14-31)46-22-21-40-25-37(42)32-16-20-38(36(24-32)41-49(2,44)45)47-26-29-9-5-3-6-10-29/h3-20,23-24,37,40-42H,21-22,25-27H2,1-2H3/t37-/m1/s1.
What are the key properties of benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate?
benzyl 4-[4-[2-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate has a molecular weight of 680.82 g/mol, XLogP of 6.67, 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-[[(2S)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]-3-methylbenzoate is sourced from PubChem (CID 69202921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).