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

C29H33N3O6S — CID 132627141

IUPAC2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C29H33N3O6S/c1-4-30-29(34)25(16-22-10-6-5-7-11-22)31(18-23-12-8-9-21(2)15-23)28(33)19-32(39(3,35)36)24-13-14-26-27(17-24)38-20-37-26/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34)
InChIKeyPYFUJOOSLWZGGH-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.27
Rot. Bonds11

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

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132627141) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
PubChem CID132627141
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
SMILESCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C29H33N3O6S/c1-4-30-29(34)25(16-22-10-6-5-7-11-22)31(18-23-12-8-9-21(2)15-23)28(33)19-32(39(3,35)36)24-13-14-26-27(17-24)38-20-37-26/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34)
InChIKeyPYFUJOOSLWZGGH-UHFFFAOYSA-N
XLogP3.27
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233045
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233381
(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054032
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100603105
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 133153302
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152937
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680371
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132726369
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622331
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132627404
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678249
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108049

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide (CID 132627141) is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
The InChIKey is PYFUJOOSLWZGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-4-30-29(34)25(16-22-10-6-5-7-11-22)31(18-23-12-8-9-21(2)15-23)28(33)19-32(39(3,35)36)24-13-14-26-27(17-24)38-20-37-26/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide?
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 551.67 g/mol, XLogP of 3.27, 11 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]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132627141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).