N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

C23H29N3O5S — CID 24679982

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3COc4ccccc4O3)CC2)c(C)c1
InChIInChI=1S/C23H29N3O5S/c1-17-7-8-22(18(2)13-17)32(28,29)26-11-9-25(10-12-26)15-23(27)24-14-19-16-30-20-5-3-4-6-21(20)31-19/h3-8,13,19H,9-12,14-16H2,1-2H3,(H,24,27)
InChIKeyAYWYWGUTQCUZSF-UHFFFAOYSA-N
MW459.57 g/mol
LogP1.57
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 24679982) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID24679982
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3COc4ccccc4O3)CC2)c(C)c1
InChIInChI=1S/C23H29N3O5S/c1-17-7-8-22(18(2)13-17)32(28,29)26-11-9-25(10-12-26)15-23(27)24-14-19-16-30-20-5-3-4-6-21(20)31-19/h3-8,13,19H,9-12,14-16H2,1-2H3,(H,24,27)
InChIKeyAYWYWGUTQCUZSF-UHFFFAOYSA-N
XLogP1.57
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-prop-2-ynylacetamide
CID 8787857
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 43001919
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 41053021
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 18103292
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100579289
N-(3,5-difluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 24680053
N-(2-cyanophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8730774

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 24679982) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3COc4ccccc4O3)CC2)c(C)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is AYWYWGUTQCUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-17-7-8-22(18(2)13-17)32(28,29)26-11-9-25(10-12-26)15-23(27)24-14-19-16-30-20-5-3-4-6-21(20)31-19/h3-8,13,19H,9-12,14-16H2,1-2H3,(H,24,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 459.57 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 24679982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).