N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide

C41H46N2O6S — CID 90718334

IUPACN-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(c2ccc(OC)c(C)c2)C(Cc2ccccc2)NC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc1C
InChIInChI=1S/C41H46N2O6S/c1-28-22-33(17-19-38(28)47-3)41(34-18-20-39(48-4)29(2)23-34)36(24-30-12-8-6-9-13-30)42-26-37(44)32-16-21-40(35(25-32)43-50(5,45)46)49-27-31-14-10-7-11-15-31/h6-23,25,36-37,41-44H,24,26-27H2,1-5H3/t36?,37-/m0/s1
InChIKeySZOFCUJBAFZTIO-RWXFGYRSSA-N
MW694.89 g/mol
LogP7.34
Rot. Bonds16

About N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 90718334) has the molecular formula C41H46N2O6S and a molecular weight of 694.89 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID90718334
Molecular FormulaC41H46N2O6S
Molecular Weight694.89 g/mol
Exact Mass694.31
IUPAC NameN-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCOc1ccc(C(c2ccc(OC)c(C)c2)C(Cc2ccccc2)NC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc1C
InChIInChI=1S/C41H46N2O6S/c1-28-22-33(17-19-38(28)47-3)41(34-18-20-39(48-4)29(2)23-34)36(24-30-12-8-6-9-13-30)42-26-37(44)32-16-21-40(35(25-32)43-50(5,45)46)49-27-31-14-10-7-11-15-31/h6-23,25,36-37,41-44H,24,26-27H2,1-5H3/t36?,37-/m0/s1
InChIKeySZOFCUJBAFZTIO-RWXFGYRSSA-N
XLogP7.34
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.89
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
benzyl 4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]-2,3-dimethylphenyl]benzoate
CID 69202804
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
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-amine
CID 91059211
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
ethyl 4-[4-[2-[[(1S,2S)-1-hydroxy-1-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]propan-2-yl]amino]ethoxy]-3,5-dimethylphenyl]benzoate
CID 69201682
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
CID 69202846
[4-[2-[[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-phenyl-1-(4-propan-2-yloxycarbonyloxyphenyl)propyl]phenyl] propan-2-yl carbonate
CID 91040659
N-[5-[(1R)-2-[[(1R)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]amino]-1-triethylsilyloxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 18662733

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide (CID 90718334) is N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide is COc1ccc(C(c2ccc(OC)c(C)c2)C(Cc2ccccc2)NC[C@H](O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)cc1C.
What is the InChIKey of N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is SZOFCUJBAFZTIO-RWXFGYRSSA-N. The full InChI is InChI=1S/C41H46N2O6S/c1-28-22-33(17-19-38(28)47-3)41(34-18-20-39(48-4)29(2)23-34)36(24-30-12-8-6-9-13-30)42-26-37(44)32-16-21-40(35(25-32)43-50(5,45)46)49-27-31-14-10-7-11-15-31/h6-23,25,36-37,41-44H,24,26-27H2,1-5H3/t36?,37-/m0/s1.
What are the key properties of N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 694.89 g/mol, XLogP of 7.34, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R)-2-[[1,1-bis(4-methoxy-3-methylphenyl)-3-phenylpropan-2-yl]amino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 90718334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).