2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide

C22H26N2O6S — CID 4848561

IUPAC2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H26N2O6S/c1-16-4-2-5-17(12-16)24(15-22(25)23-14-18-6-3-9-28-18)31(26,27)19-7-8-20-21(13-19)30-11-10-29-20/h2,4-5,7-8,12-13,18H,3,6,9-11,14-15H2,1H3,(H,23,25)
InChIKeyFRYMVJDQFTWSRR-UHFFFAOYSA-N
MW446.53 g/mol
LogP2.26
Rot. Bonds7

About 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide

2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4848561) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4848561
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H26N2O6S/c1-16-4-2-5-17(12-16)24(15-22(25)23-14-18-6-3-9-28-18)31(26,27)19-7-8-20-21(13-19)30-11-10-29-20/h2,4-5,7-8,12-13,18H,3,6,9-11,14-15H2,1H3,(H,23,25)
InChIKeyFRYMVJDQFTWSRR-UHFFFAOYSA-N
XLogP2.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[N-(benzenesulfonyl)-3-methylanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1134632
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 662297
2-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1144931
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47004237
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144112
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94027492
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1107734
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(oxolan-2-ylmethyl)acetamide
CID 2896469
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2897190
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1357592
4-(3-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 40742865

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide (CID 4848561) is 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is FRYMVJDQFTWSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-16-4-2-5-17(12-16)24(15-22(25)23-14-18-6-3-9-28-18)31(26,27)19-7-8-20-21(13-19)30-11-10-29-20/h2,4-5,7-8,12-13,18H,3,6,9-11,14-15H2,1H3,(H,23,25).
What are the key properties of 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide?
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 446.53 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methylanilino]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4848561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).