2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C27H37N3O6S — CID 132733821

IUPAC2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H37N3O6S/c1-6-37(33,34)30(23-11-12-24-25(15-23)36-14-13-35-24)18-26(31)29(17-22-9-7-20(4)8-10-22)21(5)27(32)28-16-19(2)3/h7-12,15,19,21H,6,13-14,16-18H2,1-5H3,(H,28,32)
InChIKeyWICPZZGQAAOUSK-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.11
Rot. Bonds11

About 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132733821) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132733821
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H37N3O6S/c1-6-37(33,34)30(23-11-12-24-25(15-23)36-14-13-35-24)18-26(31)29(17-22-9-7-20(4)8-10-22)21(5)27(32)28-16-19(2)3/h7-12,15,19,21H,6,13-14,16-18H2,1-5H3,(H,28,32)
InChIKeyWICPZZGQAAOUSK-UHFFFAOYSA-N
XLogP3.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132682536
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132733820
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077150
(2S)-2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100717120
(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100729146
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132678229
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068541
(2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide
CID 100576999
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132680914
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730206
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylpropanamide
CID 100507932
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
CID 132747576

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132733821) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccc(C)cc1)C(C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is WICPZZGQAAOUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-6-37(33,34)30(23-11-12-24-25(15-23)36-14-13-35-24)18-26(31)29(17-22-9-7-20(4)8-10-22)21(5)27(32)28-16-19(2)3/h7-12,15,19,21H,6,13-14,16-18H2,1-5H3,(H,28,32).
What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 531.68 g/mol, XLogP of 3.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132733821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).