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

C24H31N3O6S — CID 132678249

IUPAC2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-16(2)25-24(29)18(4)26(13-19-8-6-7-17(3)11-19)23(28)14-27(34(5,30)31)20-9-10-21-22(12-20)33-15-32-21/h6-12,16,18H,13-15H2,1-5H3,(H,25,29)
InChIKeyVMUWOHXKVCBSCF-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.43
Rot. Bonds9

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

2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132678249) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132678249
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-16(2)25-24(29)18(4)26(13-19-8-6-7-17(3)11-19)23(28)14-27(34(5,30)31)20-9-10-21-22(12-20)33-15-32-21/h6-12,16,18H,13-15H2,1-5H3,(H,25,29)
InChIKeyVMUWOHXKVCBSCF-UHFFFAOYSA-N
XLogP2.43
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680349
(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125054566
(2S)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100659523
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-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194669
(2R)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046084
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125106869
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132730206
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132681491
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132678875
2-[(3-chlorophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
CID 133201395

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132678249) is 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)C(C)C(=O)NC(C)C)c1.
What is the InChIKey of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is VMUWOHXKVCBSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-16(2)25-24(29)18(4)26(13-19-8-6-7-17(3)11-19)23(28)14-27(34(5,30)31)20-9-10-21-22(12-20)33-15-32-21/h6-12,16,18H,13-15H2,1-5H3,(H,25,29).
What are the key properties of 2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 489.59 g/mol, XLogP of 2.43, 9 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-propan-2-ylpropanamide is sourced from PubChem (CID 132678249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).