N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

C18H16ClF3N2O5S — CID 1297414

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O5S/c1-30(26,27)24(12-3-4-14(19)13(7-12)18(20,21)22)9-17(25)23-8-11-2-5-15-16(6-11)29-10-28-15/h2-7H,8-10H2,1H3,(H,23,25)
InChIKeyXZMUIGPZKDYLIK-UHFFFAOYSA-N
MW464.85 g/mol
LogP3.17
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 1297414) has the molecular formula C18H16ClF3N2O5S and a molecular weight of 464.85 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID1297414
Molecular FormulaC18H16ClF3N2O5S
Molecular Weight464.85 g/mol
Exact Mass464.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O5S/c1-30(26,27)24(12-3-4-14(19)13(7-12)18(20,21)22)9-17(25)23-8-11-2-5-15-16(6-11)29-10-28-15/h2-7H,8-10H2,1H3,(H,23,25)
InChIKeyXZMUIGPZKDYLIK-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126276142
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 1090564
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 1090652
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071455
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 3955567
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-morpholin-4-ylethyl)acetamide
CID 6492950
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[3-(2-chlorophenyl)propyl]acetamide
CID 30223544
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea
CID 24637335
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
CID 1090676
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 126270431
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(4-methylphenyl)acetamide
CID 1372309

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 1297414) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is CS(=O)(=O)N(CC(=O)NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is XZMUIGPZKDYLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O5S/c1-30(26,27)24(12-3-4-14(19)13(7-12)18(20,21)22)9-17(25)23-8-11-2-5-15-16(6-11)29-10-28-15/h2-7H,8-10H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 464.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 1297414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).