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

C34H43N3O6S — CID 165147827

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC[C@@H](Cc4ccc(OCCN5CCOCC5)cc4)C3)cc2)cc1
InChIInChI=1S/C34H43N3O6S/c1-2-44(40,41)32-13-7-28(8-14-32)33(25-38)35-34(39)29-5-9-30(10-6-29)37-16-15-27(24-37)23-26-3-11-31(12-4-26)43-22-19-36-17-20-42-21-18-36/h3-14,27,33,38H,2,15-25H2,1H3,(H,35,39)/t27-,33-/m0/s1
InChIKeyIEYGUEJPMOKNQI-CMVGPNDKSA-N
MW621.80 g/mol
LogP3.72
Rot. Bonds13

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

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide (PubChem CID 165147827) has the molecular formula C34H43N3O6S and a molecular weight of 621.80 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
PubChem CID165147827
Molecular FormulaC34H43N3O6S
Molecular Weight621.80 g/mol
Exact Mass621.29
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC[C@@H](Cc4ccc(OCCN5CCOCC5)cc4)C3)cc2)cc1
InChIInChI=1S/C34H43N3O6S/c1-2-44(40,41)32-13-7-28(8-14-32)33(25-38)35-34(39)29-5-9-30(10-6-29)37-16-15-27(24-37)23-26-3-11-31(12-4-26)43-22-19-36-17-20-42-21-18-36/h3-14,27,33,38H,2,15-25H2,1H3,(H,35,39)/t27-,33-/m0/s1
InChIKeyIEYGUEJPMOKNQI-CMVGPNDKSA-N
XLogP3.72
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[4-(3-morpholin-4-ylpropoxy)phenoxy]pyrrolidin-1-yl]benzamide
CID 167377607
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
CID 167377665
2-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
CID 167377639
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 175132146
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-fluoro-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166646697
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774641
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxamide
CID 166646428
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide (CID 165147827) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CC[C@@H](Cc4ccc(OCCN5CCOCC5)cc4)C3)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
The InChIKey is IEYGUEJPMOKNQI-CMVGPNDKSA-N. The full InChI is InChI=1S/C34H43N3O6S/c1-2-44(40,41)32-13-7-28(8-14-32)33(25-38)35-34(39)29-5-9-30(10-6-29)37-16-15-27(24-37)23-26-3-11-31(12-4-26)43-22-19-36-17-20-42-21-18-36/h3-14,27,33,38H,2,15-25H2,1H3,(H,35,39)/t27-,33-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide has a molecular weight of 621.80 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide is sourced from PubChem (CID 165147827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).