2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide

C34H43N3O6S — CID 167377665

IUPAC2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2cc(N3CC[C@H](Cc4ccc(OCCN5CCOCC5)cc4)C3)ccc2C(N)=O)cc1
InChIInChI=1S/C34H43N3O6S/c1-2-44(40,41)30-10-5-27(6-11-30)33(24-38)32-22-28(7-12-31(32)34(35)39)37-14-13-26(23-37)21-25-3-8-29(9-4-25)43-20-17-36-15-18-42-19-16-36/h3-12,22,26,33,38H,2,13-21,23-24H2,1H3,(H2,35,39)/t26-,33-/m1/s1
InChIKeyBDNIZIUWFLZINS-UTONBFNKSA-N
MW621.80 g/mol
LogP3.48
Rot. Bonds13

About 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide

2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide (PubChem CID 167377665) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
PubChem CID167377665
Molecular FormulaC34H43N3O6S
Molecular Weight621.80 g/mol
Exact Mass621.29
IUPAC Name2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@@H](CO)c2cc(N3CC[C@H](Cc4ccc(OCCN5CCOCC5)cc4)C3)ccc2C(N)=O)cc1
InChIInChI=1S/C34H43N3O6S/c1-2-44(40,41)30-10-5-27(6-11-30)33(24-38)32-22-28(7-12-31(32)34(35)39)37-14-13-26(23-37)21-25-3-8-29(9-4-25)43-20-17-36-15-18-42-19-16-36/h3-12,22,26,33,38H,2,13-21,23-24H2,1H3,(H2,35,39)/t26-,33-/m1/s1
InChIKeyBDNIZIUWFLZINS-UTONBFNKSA-N
XLogP3.48
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
The IUPAC name of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide (CID 167377665) is 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
The canonical SMILES for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@@H](CO)c2cc(N3CC[C@H](Cc4ccc(OCCN5CCOCC5)cc4)C3)ccc2C(N)=O)cc1.
What is the InChIKey of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
The InChIKey is BDNIZIUWFLZINS-UTONBFNKSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-2-44(40,41)30-10-5-27(6-11-30)33(24-38)32-22-28(7-12-31(32)34(35)39)37-14-13-26(23-37)21-25-3-8-29(9-4-25)43-20-17-36-15-18-42-19-16-36/h3-12,22,26,33,38H,2,13-21,23-24H2,1H3,(H2,35,39)/t26-,33-/m1/s1.
What are the key properties of 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide has a molecular weight of 621.80 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 167377665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).