2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

C22H28N2O5S — CID 30380028

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-16(2)13-19(17-7-5-4-6-8-17)23-22(25)15-24(30(3,26)27)18-9-10-20-21(14-18)29-12-11-28-20/h4-10,14,16,19H,11-13,15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyVMOROEXGYFQASH-IBGZPJMESA-N
MW432.54 g/mol
LogP3.13
Rot. Bonds8

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (PubChem CID 30380028) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
PubChem CID30380028
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-16(2)13-19(17-7-5-4-6-8-17)23-22(25)15-24(30(3,26)27)18-9-10-20-21(14-18)29-12-11-28-20/h4-10,14,16,19H,11-13,15H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyVMOROEXGYFQASH-IBGZPJMESA-N
XLogP3.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 92673457
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-phenylpropyl)acetamide
CID 133229153
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454
2-(3-acetyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 132947517
N-[(1S)-3-methyl-1-phenylbutyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 92674290
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30252772
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 43899195
2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 46778633
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 94027893
2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567894
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-(N-methylsulfonylanilino)acetamide
CID 92673488

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide (CID 30380028) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is CC(C)C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
The InChIKey is VMOROEXGYFQASH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(2)13-19(17-7-5-4-6-8-17)23-22(25)15-24(30(3,26)27)18-9-10-20-21(14-18)29-12-11-28-20/h4-10,14,16,19H,11-13,15H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide has a molecular weight of 432.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]acetamide is sourced from PubChem (CID 30380028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).