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

C17H19ClN2O5S2 — CID 55372067

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H19ClN2O5S2/c1-3-20(9-12-4-5-13-14(8-12)25-11-24-13)16(21)10-19(2)27(22,23)17-7-6-15(18)26-17/h4-8H,3,9-11H2,1-2H3
InChIKeyKRAZIDSZZDTEFQ-UHFFFAOYSA-N
MW430.94 g/mol
LogP2.80
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide (PubChem CID 55372067) has the molecular formula C17H19ClN2O5S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide
PubChem CID55372067
Molecular FormulaC17H19ClN2O5S2
Molecular Weight430.94 g/mol
Exact Mass430.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H19ClN2O5S2/c1-3-20(9-12-4-5-13-14(8-12)25-11-24-13)16(21)10-19(2)27(22,23)17-7-6-15(18)26-17/h4-8H,3,9-11H2,1-2H3
InChIKeyKRAZIDSZZDTEFQ-UHFFFAOYSA-N
XLogP2.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide
CID 31339501
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 55329846
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
5-[[2-(diethylamino)-2-oxoethyl]-methylsulfamoyl]thiophene-2-carboxylic acid
CID 61028167
2-[cyclopropyl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 167985153
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylamino)-N-ethylacetamide
CID 60687458

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide (CID 55372067) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide?
The InChIKey is KRAZIDSZZDTEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5S2/c1-3-20(9-12-4-5-13-14(8-12)25-11-24-13)16(21)10-19(2)27(22,23)17-7-6-15(18)26-17/h4-8H,3,9-11H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide has a molecular weight of 430.94 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-ethylacetamide is sourced from PubChem (CID 55372067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).