2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C19H18ClF3N2O5S — CID 125071455

IUPAC2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O5S/c1-31(27,28)25(12-6-7-15(20)14(8-12)19(21,22)23)10-18(26)24-9-13-11-29-16-4-2-3-5-17(16)30-13/h2-8,13H,9-11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyAUUOTJHVZMQQJZ-ZDUSSCGKSA-N
MW478.88 g/mol
LogP3.08
Rot. Bonds6

About 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 125071455) has the molecular formula C19H18ClF3N2O5S and a molecular weight of 478.88 g/mol. Its IUPAC name is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID125071455
Molecular FormulaC19H18ClF3N2O5S
Molecular Weight478.88 g/mol
Exact Mass478.06
IUPAC Name2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H18ClF3N2O5S/c1-31(27,28)25(12-6-7-15(20)14(8-12)19(21,22)23)10-18(26)24-9-13-11-29-16-4-2-3-5-17(16)30-13/h2-8,13H,9-11H2,1H3,(H,24,26)/t13-/m0/s1
InChIKeyAUUOTJHVZMQQJZ-ZDUSSCGKSA-N
XLogP3.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073074
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250313
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100579289
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575279
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076300
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074073
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100581819
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100582546

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 125071455) is 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is AUUOTJHVZMQQJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18ClF3N2O5S/c1-31(27,28)25(12-6-7-15(20)14(8-12)19(21,22)23)10-18(26)24-9-13-11-29-16-4-2-3-5-17(16)30-13/h2-8,13H,9-11H2,1H3,(H,24,26)/t13-/m0/s1.
What are the key properties of 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 478.88 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 125071455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).