2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide

C27H37N3O6S — CID 132684852

IUPAC2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C27H37N3O6S/c1-4-23(27(32)28-5-2)29(17-15-21-10-7-6-8-11-21)26(31)12-9-16-30(37(3,33)34)22-13-14-24-25(20-22)36-19-18-35-24/h6-8,10-11,13-14,20,23H,4-5,9,12,15-19H2,1-3H3,(H,28,32)
InChIKeyMXLWXSYWJQURNY-UHFFFAOYSA-N
MW531.68 g/mol
LogP2.99
Rot. Bonds13

About 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide

2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide (PubChem CID 132684852) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide
PubChem CID132684852
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C27H37N3O6S/c1-4-23(27(32)28-5-2)29(17-15-21-10-7-6-8-11-21)26(31)12-9-16-30(37(3,33)34)22-13-14-24-25(20-22)36-19-18-35-24/h6-8,10-11,13-14,20,23H,4-5,9,12,15-19H2,1-3H3,(H,28,32)
InChIKeyMXLWXSYWJQURNY-UHFFFAOYSA-N
XLogP2.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637426
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682525
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132684855
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606256
N-[(2-chlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132638075
N-[(3,4-dichlorophenyl)methyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132643222
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132733859
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100534197
4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 132637208
2-[(4-chlorophenyl)methyl-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl]amino]-N-propylbutanamide
CID 132690649
N-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132744657
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 125098969

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide (CID 132684852) is 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide?
The InChIKey is MXLWXSYWJQURNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-4-23(27(32)28-5-2)29(17-15-21-10-7-6-8-11-21)26(31)12-9-16-30(37(3,33)34)22-13-14-24-25(20-22)36-19-18-35-24/h6-8,10-11,13-14,20,23H,4-5,9,12,15-19H2,1-3H3,(H,28,32).
What are the key properties of 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide?
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide has a molecular weight of 531.68 g/mol, XLogP of 2.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132684852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).