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

C16H17ClN2O5S2 — CID 31339501

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O5S2/c1-18(8-11-3-4-12-13(7-11)24-10-23-12)15(20)9-19(2)26(21,22)16-6-5-14(17)25-16/h3-7H,8-10H2,1-2H3
InChIKeyKGKKDEVUXKQNBN-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.41
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide (PubChem CID 31339501) has the molecular formula C16H17ClN2O5S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide
PubChem CID31339501
Molecular FormulaC16H17ClN2O5S2
Molecular Weight416.91 g/mol
Exact Mass416.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H17ClN2O5S2/c1-18(8-11-3-4-12-13(7-11)24-10-23-12)15(20)9-19(2)26(21,22)16-6-5-14(17)25-16/h3-7H,8-10H2,1-2H3
InChIKeyKGKKDEVUXKQNBN-UHFFFAOYSA-N
XLogP2.41
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.41
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-ethylacetamide
CID 55372067
2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 78794244
2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-N-benzyl-N-methylacetamide
CID 113151369
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
5-[1,3-benzodioxol-5-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 45299087
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 28571905

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide (CID 31339501) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide is CN(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-methylacetamide?
The InChIKey is KGKKDEVUXKQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5S2/c1-18(8-11-3-4-12-13(7-11)24-10-23-12)15(20)9-19(2)26(21,22)16-6-5-14(17)25-16/h3-7H,8-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]-N-methylacetamide has a molecular weight of 416.91 g/mol, XLogP of 2.41, 6 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-methylacetamide is sourced from PubChem (CID 31339501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).