2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

C25H33N3O7S — CID 132682797

IUPAC2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C25H33N3O7S/c1-5-11-26-25(30)18(2)27(16-19-7-6-8-21(14-19)33-3)24(29)17-28(36(4,31)32)20-9-10-22-23(15-20)35-13-12-34-22/h6-10,14-15,18H,5,11-13,16-17H2,1-4H3,(H,26,30)
InChIKeyXQRPGMAOQMMTEG-UHFFFAOYSA-N
MW519.62 g/mol
LogP2.18
Rot. Bonds11

About 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132682797) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID132682797
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C25H33N3O7S/c1-5-11-26-25(30)18(2)27(16-19-7-6-8-21(14-19)33-3)24(29)17-28(36(4,31)32)20-9-10-22-23(15-20)35-13-12-34-22/h6-10,14-15,18H,5,11-13,16-17H2,1-4H3,(H,26,30)
InChIKeyXQRPGMAOQMMTEG-UHFFFAOYSA-N
XLogP2.18
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521027
N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132626148
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518976
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678328
(2S)-N-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100710750
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132680660
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518905
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100518580
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125103367
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100605746
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132734400
(2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125059013

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 132682797) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is XQRPGMAOQMMTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-5-11-26-25(30)18(2)27(16-19-7-6-8-21(14-19)33-3)24(29)17-28(36(4,31)32)20-9-10-22-23(15-20)35-13-12-34-22/h6-10,14-15,18H,5,11-13,16-17H2,1-4H3,(H,26,30).
What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide?
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 519.62 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132682797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).