2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

C26H33N3O6S — CID 132621479

IUPAC2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)C(C)C(=O)NC1CCCC1
InChIInChI=1S/C26H33N3O6S/c1-18-8-4-5-9-20(18)15-28(19(2)26(31)27-21-10-6-7-11-21)25(30)16-29(36(3,32)33)22-12-13-23-24(14-22)35-17-34-23/h4-5,8-9,12-14,19,21H,6-7,10-11,15-17H2,1-3H3,(H,27,31)
InChIKeyLGULEUQFLJRACU-UHFFFAOYSA-N
MW515.63 g/mol
LogP2.97
Rot. Bonds9

About 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 132621479) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID132621479
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)C(C)C(=O)NC1CCCC1
InChIInChI=1S/C26H33N3O6S/c1-18-8-4-5-9-20(18)15-28(19(2)26(31)27-21-10-6-7-11-21)25(30)16-29(36(3,32)33)22-12-13-23-24(14-22)35-17-34-23/h4-5,8-9,12-14,19,21H,6-7,10-11,15-17H2,1-3H3,(H,27,31)
InChIKeyLGULEUQFLJRACU-UHFFFAOYSA-N
XLogP2.97
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132623552
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132625803
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125059868
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132623555
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132726363
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068984
(2R)-N-cyclopentyl-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125059182
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100528449
N-cyclopentyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132635066
N-cyclopentyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132617977
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627044
(2R)-N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100557363

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide (CID 132621479) is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1ccccc1CN(C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O)C(C)C(=O)NC1CCCC1.
What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is LGULEUQFLJRACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-18-8-4-5-9-20(18)15-28(19(2)26(31)27-21-10-6-7-11-21)25(30)16-29(36(3,32)33)22-12-13-23-24(14-22)35-17-34-23/h4-5,8-9,12-14,19,21H,6-7,10-11,15-17H2,1-3H3,(H,27,31).
What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 515.63 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132621479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).