2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C27H37N3O7S — CID 132737683

IUPAC2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
InChIInChI=1S/C27H37N3O7S/c1-6-23(27(32)28-19(3)4)29(17-20-8-11-22(35-5)12-9-20)26(31)18-30(38(33,34)7-2)21-10-13-24-25(16-21)37-15-14-36-24/h8-13,16,19,23H,6-7,14-15,17-18H2,1-5H3,(H,28,32)
InChIKeyDVGFXYALWGOHEU-UHFFFAOYSA-N
MW547.67 g/mol
LogP2.95
Rot. Bonds12

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

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132737683) has the molecular formula C27H37N3O7S and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132737683
Molecular FormulaC27H37N3O7S
Molecular Weight547.67 g/mol
Exact Mass547.24
IUPAC Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC
InChIInChI=1S/C27H37N3O7S/c1-6-23(27(32)28-19(3)4)29(17-20-8-11-22(35-5)12-9-20)26(31)18-30(38(33,34)7-2)21-10-13-24-25(16-21)37-15-14-36-24/h8-13,16,19,23H,6-7,14-15,17-18H2,1-5H3,(H,28,32)
InChIKeyDVGFXYALWGOHEU-UHFFFAOYSA-N
XLogP2.95
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132730829
(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
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132690727
(2S)-2-[(4-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 100575307
(2S)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100598301
N-cyclohexyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132630507
N-butan-2-yl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153603
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132680660
(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]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132626143
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125086181
2-[[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132696524

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132737683) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC.
What is the InChIKey of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is DVGFXYALWGOHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O7S/c1-6-23(27(32)28-19(3)4)29(17-20-8-11-22(35-5)12-9-20)26(31)18-30(38(33,34)7-2)21-10-13-24-25(16-21)37-15-14-36-24/h8-13,16,19,23H,6-7,14-15,17-18H2,1-5H3,(H,28,32).
What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 547.67 g/mol, XLogP of 2.95, 12 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(ethylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132737683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).