2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

C22H26F3N3O3S — CID 46767097

IUPAC2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O3S/c1-32(30,31)28(20-6-4-5-19(13-20)22(23,24)25)16-21(29)26-14-17-7-9-18(10-8-17)15-27-11-2-3-12-27/h4-10,13H,2-3,11-12,14-16H2,1H3,(H,26,29)
InChIKeyHMUKZGCEJSSARC-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.38
Rot. Bonds8

About 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide

2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 46767097) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
PubChem CID46767097
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O3S/c1-32(30,31)28(20-6-4-5-19(13-20)22(23,24)25)16-21(29)26-14-17-7-9-18(10-8-17)15-27-11-2-3-12-27/h4-10,13H,2-3,11-12,14-16H2,1H3,(H,26,29)
InChIKeyHMUKZGCEJSSARC-UHFFFAOYSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-imidazol-1-ylphenyl)methyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 92681992
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767680
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767085
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767610
2-(2-chloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767585
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55414677
2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767593
2-(N-methylsulfonyl-3-nitroanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100598699
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767015
N-[3-(4-fluorophenyl)propyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 30221272
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767651
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126254845

Frequently Asked Questions

What is the IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide (CID 46767097) is 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
The InChIKey is HMUKZGCEJSSARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-32(30,31)28(20-6-4-5-19(13-20)22(23,24)25)16-21(29)26-14-17-7-9-18(10-8-17)15-27-11-2-3-12-27/h4-10,13H,2-3,11-12,14-16H2,1H3,(H,26,29).
What are the key properties of 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide?
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 469.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 46767097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).