2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

C18H16ClF3N2O5S — CID 21173515

IUPAC2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClF3N2O5S/c1-2-30(26,27)24(12-4-6-15-16(8-12)29-10-28-15)9-17(25)23-14-5-3-11(19)7-13(14)18(20,21)22/h3-8H,2,9-10H2,1H3,(H,23,25)
InChIKeyKKBPQUAIAJCVEE-UHFFFAOYSA-N
MW464.85 g/mol
LogP3.88
Rot. Bonds6

About 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 21173515) has the molecular formula C18H16ClF3N2O5S and a molecular weight of 464.85 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID21173515
Molecular FormulaC18H16ClF3N2O5S
Molecular Weight464.85 g/mol
Exact Mass464.04
IUPAC Name2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
SMILESCCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClF3N2O5S/c1-2-30(26,27)24(12-4-6-15-16(8-12)29-10-28-15)9-17(25)23-14-5-3-11(19)7-13(14)18(20,21)22/h3-8H,2,9-10H2,1H3,(H,23,25)
InChIKeyKKBPQUAIAJCVEE-UHFFFAOYSA-N
XLogP3.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.85
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(2-ethylphenyl)acetamide
CID 21366898
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21368159
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
methyl 2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]amino]-4,5-dimethoxybenzoate
CID 21173853
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-cyclohexylacetamide
CID 21367958
N-(2,6-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetamide
CID 21173459
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124832401
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 21368234
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520903
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 46772235
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-propylbenzamide
CID 21366928

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (CID 21173515) is 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is CCS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KKBPQUAIAJCVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O5S/c1-2-30(26,27)24(12-4-6-15-16(8-12)29-10-28-15)9-17(25)23-14-5-3-11(19)7-13(14)18(20,21)22/h3-8H,2,9-10H2,1H3,(H,23,25).
What are the key properties of 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?
2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 464.85 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 21173515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).