N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide

C21H25NO4S — CID 100693287

IUPACN-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
SMILESC[C@H](Cc1ccc2c(c1)CCO2)NC(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO4S/c1-15(13-17-5-9-20-18(14-17)11-12-26-20)22-21(23)10-6-16-3-7-19(8-4-16)27(2,24)25/h3-5,7-9,14-15H,6,10-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyQKIZJFTUGRNREA-OAHLLOKOSA-N
MW387.50 g/mol
LogP2.70
Rot. Bonds7

About N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide

N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 100693287) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
PubChem CID100693287
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC NameN-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
SMILESC[C@H](Cc1ccc2c(c1)CCO2)NC(=O)CCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25NO4S/c1-15(13-17-5-9-20-18(14-17)11-12-26-20)22-21(23)10-6-16-3-7-19(8-4-16)27(2,24)25/h3-5,7-9,14-15H,6,10-13H2,1-2H3,(H,22,23)/t15-/m1/s1
InChIKeyQKIZJFTUGRNREA-OAHLLOKOSA-N
XLogP2.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]propanamide
CID 100692740
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-phenylsulfanylpropanamide
CID 100692443
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-methylsulfonylphenyl)acetamide
CID 51311006
2-(2-chlorophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]acetamide
CID 91813491
1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 100694484
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
2-benzylsulfanyl-N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]acetamide
CID 100692416
methyl N-[4-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-ylsulfamoyl]phenyl]carbamate
CID 91813566
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide
CID 163090812
2-chloro-N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]benzamide
CID 100691959
1-(1,3-benzodioxol-5-yl)-3-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 91813586
1-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-thiophen-2-ylurea
CID 100694552

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide (CID 100693287) is N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide is C[C@H](Cc1ccc2c(c1)CCO2)NC(=O)CCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is QKIZJFTUGRNREA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15(13-17-5-9-20-18(14-17)11-12-26-20)22-21(23)10-6-16-3-7-19(8-4-16)27(2,24)25/h3-5,7-9,14-15H,6,10-13H2,1-2H3,(H,22,23)/t15-/m1/s1.
What are the key properties of N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide?
N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 387.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 100693287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).