2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide

C21H22N2O5S3 — CID 46401987

IUPAC2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide
SMILESCN(CC(=O)N(Cc1cccs1)Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O5S3/c1-22(31(25,26)18-6-7-19-20(12-18)28-9-8-27-19)15-21(24)23(13-16-4-2-10-29-16)14-17-5-3-11-30-17/h2-7,10-12H,8-9,13-15H2,1H3
InChIKeyMVOXKRQEBQSPPF-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.43
Rot. Bonds8

About 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide (PubChem CID 46401987) has the molecular formula C21H22N2O5S3 and a molecular weight of 478.62 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide
PubChem CID46401987
Molecular FormulaC21H22N2O5S3
Molecular Weight478.62 g/mol
Exact Mass478.07
IUPAC Name2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide
SMILESCN(CC(=O)N(Cc1cccs1)Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O5S3/c1-22(31(25,26)18-6-7-19-20(12-18)28-9-8-27-19)15-21(24)23(13-16-4-2-10-29-16)14-17-5-3-11-30-17/h2-7,10-12H,8-9,13-15H2,1H3
InChIKeyMVOXKRQEBQSPPF-UHFFFAOYSA-N
XLogP3.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43018805
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 86978444
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 46651069
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 24683564
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3627767
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110718209
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 46650574

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide (CID 46401987) is 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide is CN(CC(=O)N(Cc1cccs1)Cc1cccs1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide?
The InChIKey is MVOXKRQEBQSPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S3/c1-22(31(25,26)18-6-7-19-20(12-18)28-9-8-27-19)15-21(24)23(13-16-4-2-10-29-16)14-17-5-3-11-30-17/h2-7,10-12H,8-9,13-15H2,1H3.
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide?
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide has a molecular weight of 478.62 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]-N,N-bis(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 46401987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).