1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

C21H22N2O4S — CID 157274569

IUPAC1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=NCc2ccccc21
InChIInChI=1S/C21H22N2O4S/c24-20(21-19-4-2-1-3-17(19)15-22-21)10-7-16-5-8-18(9-6-16)28(25,26)23-11-13-27-14-12-23/h1-6,8-9H,7,10-15H2
InChIKeyNOLKGLXVCQJJRX-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.21
Rot. Bonds6

About 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one

1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (PubChem CID 157274569) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
PubChem CID157274569
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=NCc2ccccc21
InChIInChI=1S/C21H22N2O4S/c24-20(21-19-4-2-1-3-17(19)15-22-21)10-7-16-5-8-18(9-6-16)28(25,26)23-11-13-27-14-12-23/h1-6,8-9H,7,10-15H2
InChIKeyNOLKGLXVCQJJRX-UHFFFAOYSA-N
XLogP2.21
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-N-(2-phenylethyl)propanamide
CID 47081612
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
N-[(E)-benzylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 42991439
1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 16623351
N-(2-bromophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 26536910
N-(2-aminophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 119422735
2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-4-phenylbutanamide
CID 55704601
N-(3-benzylsulfonylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55842190
N-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-5-phenylpentanamide
CID 144925781
N-[(2-bromophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2351057

Frequently Asked Questions

What is the IUPAC name of 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one (CID 157274569) is 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1=NCc2ccccc21.
What is the InChIKey of 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
The InChIKey is NOLKGLXVCQJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20(21-19-4-2-1-3-17(19)15-22-21)10-7-16-5-8-18(9-6-16)28(25,26)23-11-13-27-14-12-23/h1-6,8-9H,7,10-15H2.
What are the key properties of 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one?
1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one has a molecular weight of 398.48 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-isoindol-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 157274569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).