2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide

C18H21ClN2O5S2 — CID 55329846

IUPAC2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H21ClN2O5S2/c1-3-21(10-13-12-25-14-6-4-5-7-15(14)26-13)17(22)11-20(2)28(23,24)18-9-8-16(19)27-18/h4-9,13H,3,10-12H2,1-2H3
InChIKeyQITKKCILWSSBEL-UHFFFAOYSA-N
MW444.96 g/mol
LogP2.71
Rot. Bonds7

About 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide

2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide (PubChem CID 55329846) has the molecular formula C18H21ClN2O5S2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
PubChem CID55329846
Molecular FormulaC18H21ClN2O5S2
Molecular Weight444.96 g/mol
Exact Mass444.06
IUPAC Name2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H21ClN2O5S2/c1-3-21(10-13-12-25-14-6-4-5-7-15(14)26-13)17(22)11-20(2)28(23,24)18-9-8-16(19)27-18/h4-9,13H,3,10-12H2,1-2H3
InChIKeyQITKKCILWSSBEL-UHFFFAOYSA-N
XLogP2.71
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpropanamide
CID 43167892
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 55372067
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[methyl(methylsulfonyl)amino]acetamide
CID 94081997
2-[cyclopropyl-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 122100810
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(2-fluorophenyl)acetamide
CID 78771801
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 55684847
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethyl-2-naphthalen-1-ylacetamide
CID 8501428
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,3-dioxoisoindol-2-yl)-N-ethylpropanamide
CID 42904973
4-amino-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylbenzamide
CID 119683223

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide (CID 55329846) is 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide is CCN(CC1COc2ccccc2O1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
The InChIKey is QITKKCILWSSBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5S2/c1-3-21(10-13-12-25-14-6-4-5-7-15(14)26-13)17(22)11-20(2)28(23,24)18-9-8-16(19)27-18/h4-9,13H,3,10-12H2,1-2H3.
What are the key properties of 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide?
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide has a molecular weight of 444.96 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide is sourced from PubChem (CID 55329846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).