2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide

C19H29N3O5S — CID 99971406

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
SMILESCN1CCC(CCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N3O5S/c1-21-9-6-15(7-10-21)5-8-20-19(23)14-22(28(2,24)25)16-3-4-17-18(13-16)27-12-11-26-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,20,23)
InChIKeyKNTQPUFRNAUJSC-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.07
Rot. Bonds7

About 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide (PubChem CID 99971406) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
PubChem CID99971406
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
SMILESCN1CCC(CCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N3O5S/c1-21-9-6-15(7-10-21)5-8-20-19(23)14-22(28(2,24)25)16-3-4-17-18(13-16)27-12-11-26-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,20,23)
InChIKeyKNTQPUFRNAUJSC-UHFFFAOYSA-N
XLogP1.07
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-methoxyethyl)acetamide
CID 113156555
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 99971223
2-(2,3-dichloro-N-methylsulfonylanilino)-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 99971213
N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 56921270
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 100565454
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(2-phenylpropyl)acetamide
CID 133229153
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(3-methoxypropyl)acetamide
CID 2219429
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113156552
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520127
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-fluorophenyl)acetamide
CID 113156578
3-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113146189
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpiperidin-4-yl)propanamide
CID 110863362

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide (CID 99971406) is 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide is CN1CCC(CCNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)CC1.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
The InChIKey is KNTQPUFRNAUJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-21-9-6-15(7-10-21)5-8-20-19(23)14-22(28(2,24)25)16-3-4-17-18(13-16)27-12-11-26-17/h3-4,13,15H,5-12,14H2,1-2H3,(H,20,23).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide has a molecular weight of 411.52 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide is sourced from PubChem (CID 99971406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).