4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide

C20H21F3N2O4S — CID 4800649

IUPAC4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O4S/c1-14-4-6-15(7-5-14)19(26)24-17-12-16(30(27,28)25-10-2-3-11-25)8-9-18(17)29-13-20(21,22)23/h4-9,12H,2-3,10-11,13H2,1H3,(H,24,26)
InChIKeyKJUFZKTXIPSXTJ-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.97
Rot. Bonds6

About 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide

4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide (PubChem CID 4800649) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
PubChem CID4800649
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O4S/c1-14-4-6-15(7-5-14)19(26)24-17-12-16(30(27,28)25-10-2-3-11-25)8-9-18(17)29-13-20(21,22)23/h4-9,12H,2-3,10-11,13H2,1H3,(H,24,26)
InChIKeyKJUFZKTXIPSXTJ-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 25498374
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 3305353
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
CID 43037505
2-ethoxy-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 4880424
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3,5-dimethylbenzamide
CID 7761104
7-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 28539636
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)-4-(trifluoromethyl)benzamide
CID 5110890
methyl 4-[(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 26265691
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 43030392
N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-3-methylbenzamide
CID 7761111
3,4,5-trimethoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 99952849
N-[1-oxo-1-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)anilino]propan-2-yl]furan-2-carboxamide
CID 4885012

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The IUPAC name of 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide (CID 4800649) is 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The canonical SMILES for 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The InChIKey is KJUFZKTXIPSXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-14-4-6-15(7-5-14)19(26)24-17-12-16(30(27,28)25-10-2-3-11-25)8-9-18(17)29-13-20(21,22)23/h4-9,12H,2-3,10-11,13H2,1H3,(H,24,26).
What are the key properties of 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide?
4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide has a molecular weight of 442.46 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 4800649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).