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

C29H33N3O6S — CID 132627135

IUPAC2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C29H33N3O6S/c1-21-9-11-23(12-10-21)19-31(25(29(34)30-2)17-22-7-5-4-6-8-22)28(33)20-32(39(3,35)36)24-13-14-26-27(18-24)38-16-15-37-26/h4-14,18,25H,15-17,19-20H2,1-3H3,(H,30,34)
InChIKeyIROMIWDPDZADPJ-UHFFFAOYSA-N
MW551.67 g/mol
LogP2.92
Rot. Bonds10

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

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132627135) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132627135
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C29H33N3O6S/c1-21-9-11-23(12-10-21)19-31(25(29(34)30-2)17-22-7-5-4-6-8-22)28(33)20-32(39(3,35)36)24-13-14-26-27(18-24)38-16-15-37-26/h4-14,18,25H,15-17,19-20H2,1-3H3,(H,30,34)
InChIKeyIROMIWDPDZADPJ-UHFFFAOYSA-N
XLogP2.92
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688252
(2S)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100661563
(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688222
N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147623
(2S)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100688839
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233381
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100603105
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100685461
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 132629479
2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635553
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622329
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125054458

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132627135) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)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]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is IROMIWDPDZADPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-21-9-11-23(12-10-21)19-31(25(29(34)30-2)17-22-7-5-4-6-8-22)28(33)20-32(39(3,35)36)24-13-14-26-27(18-24)38-16-15-37-26/h4-14,18,25H,15-17,19-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 551.67 g/mol, XLogP of 2.92, 10 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(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132627135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).