2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide

C25H21F6NO5S2 — CID 90100356

IUPAC2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6NO5S2/c1-23(2,39(36,37)21-8-4-6-18(14-21)25(29,30)31)22(33)32-15-16-9-11-19(12-10-16)38(34,35)20-7-3-5-17(13-20)24(26,27)28/h3-14H,15H2,1-2H3,(H,32,33)
InChIKeyZLMSHQDPAPRHNH-UHFFFAOYSA-N
MW593.57 g/mol
LogP5.43
Rot. Bonds7

About 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide

2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide (PubChem CID 90100356) has the molecular formula C25H21F6NO5S2 and a molecular weight of 593.57 g/mol. Its IUPAC name is 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
PubChem CID90100356
Molecular FormulaC25H21F6NO5S2
Molecular Weight593.57 g/mol
Exact Mass593.08
IUPAC Name2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
SMILESCC(C)(C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F6NO5S2/c1-23(2,39(36,37)21-8-4-6-18(14-21)25(29,30)31)22(33)32-15-16-9-11-19(12-10-16)38(34,35)20-7-3-5-17(13-20)24(26,27)28/h3-14H,15H2,1-2H3,(H,32,33)
InChIKeyZLMSHQDPAPRHNH-UHFFFAOYSA-N
XLogP5.43
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide
CID 87765289
[3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]phenyl]sulfonylphenyl]methylcarbamic acid
CID 146198661
6-amino-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71727804
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
2-(4-methylsulfonylphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 5223974
2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 140639015
N-[[4-(methoxymethyl)phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56545971
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
2-(4-chlorophenyl)sulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 44569507
N-benzyl-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2548502
N-[(4-nitrophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 60535715

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
The IUPAC name of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide (CID 90100356) is 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide is CC(C)(C(=O)NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
The InChIKey is ZLMSHQDPAPRHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6NO5S2/c1-23(2,39(36,37)21-8-4-6-18(14-21)25(29,30)31)22(33)32-15-16-9-11-19(12-10-16)38(34,35)20-7-3-5-17(13-20)24(26,27)28/h3-14H,15H2,1-2H3,(H,32,33).
What are the key properties of 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide has a molecular weight of 593.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide is sourced from PubChem (CID 90100356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).