4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

C27H35N3O5S — CID 175132146

IUPAC4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCN(C(=O)C4CCCC4)CC3)cc2)cc1
InChIInChI=1S/C27H35N3O5S/c1-2-36(34,35)24-13-9-20(10-14-24)25(19-31)28-26(32)21-7-11-23(12-8-21)29-15-17-30(18-16-29)27(33)22-5-3-4-6-22/h7-14,22,25,31H,2-6,15-19H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyDWDYFSMDLSYBAR-VWLOTQADSA-N
MW513.66 g/mol
LogP2.78
Rot. Bonds8

About 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide

4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (PubChem CID 175132146) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
PubChem CID175132146
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCN(C(=O)C4CCCC4)CC3)cc2)cc1
InChIInChI=1S/C27H35N3O5S/c1-2-36(34,35)24-13-9-20(10-14-24)25(19-31)28-26(32)21-7-11-23(12-8-21)29-15-17-30(18-16-29)27(33)22-5-3-4-6-22/h7-14,22,25,31H,2-6,15-19H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyDWDYFSMDLSYBAR-VWLOTQADSA-N
XLogP2.78
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 175133925
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
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-[(3R)-3-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-1-yl]benzamide
CID 165147827
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
CID 166644408
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-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 146298006
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 110406768
N-[(1S)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-carboxamide
CID 149216642
ethoxycyclohexane;N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;propane
CID 145064772

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide (CID 175132146) is 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCN(C(=O)C4CCCC4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
The InChIKey is DWDYFSMDLSYBAR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-2-36(34,35)24-13-9-20(10-14-24)25(19-31)28-26(32)21-7-11-23(12-8-21)29-15-17-30(18-16-29)27(33)22-5-3-4-6-22/h7-14,22,25,31H,2-6,15-19H2,1H3,(H,28,32)/t25-/m0/s1.
What are the key properties of 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide?
4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide has a molecular weight of 513.66 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 175132146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).