2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide

C26H35N3O7S — CID 132734400

IUPAC2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C26H35N3O7S/c1-5-7-13-27-26(31)19(3)28(16-20-9-8-10-22(14-20)34-4)25(30)17-29(37(32,33)6-2)21-11-12-23-24(15-21)36-18-35-23/h8-12,14-15,19H,5-7,13,16-18H2,1-4H3,(H,27,31)
InChIKeyGBJKPEPKJUEVAO-UHFFFAOYSA-N
MW533.65 g/mol
LogP2.91
Rot. Bonds13

About 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide

2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132734400) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
PubChem CID132734400
Molecular FormulaC26H35N3O7S
Molecular Weight533.65 g/mol
Exact Mass533.22
IUPAC Name2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC
InChIInChI=1S/C26H35N3O7S/c1-5-7-13-27-26(31)19(3)28(16-20-9-8-10-22(14-20)34-4)25(30)17-29(37(32,33)6-2)21-11-12-23-24(15-21)36-18-35-23/h8-12,14-15,19H,5-7,13,16-18H2,1-4H3,(H,27,31)
InChIKeyGBJKPEPKJUEVAO-UHFFFAOYSA-N
XLogP2.91
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide 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-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100521027
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151972
(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-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132682797
(2R)-N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125059013
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125103367
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132726369
(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-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132626143
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125078296
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]propanamide
CID 132747576
(2S)-2-[(4-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-butylpropanamide
CID 100576999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide (CID 132734400) is 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC.
What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is GBJKPEPKJUEVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-5-7-13-27-26(31)19(3)28(16-20-9-8-10-22(14-20)34-4)25(30)17-29(37(32,33)6-2)21-11-12-23-24(15-21)36-18-35-23/h8-12,14-15,19H,5-7,13,16-18H2,1-4H3,(H,27,31).
What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide?
2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 533.65 g/mol, XLogP of 2.91, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).