2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

C18H17BrF3NO3S — CID 112837529

IUPAC2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrF3NO3S/c1-23(10-14-3-2-4-15(9-14)18(20,21)22)17(24)12-27(25,26)11-13-5-7-16(19)8-6-13/h2-9H,10-12H2,1H3
InChIKeyIKBPQTNEJLVEDU-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.04
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 112837529) has the molecular formula C18H17BrF3NO3S and a molecular weight of 464.30 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID112837529
Molecular FormulaC18H17BrF3NO3S
Molecular Weight464.30 g/mol
Exact Mass463.01
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(Cc1cccc(C(F)(F)F)c1)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrF3NO3S/c1-23(10-14-3-2-4-15(9-14)18(20,21)22)17(24)12-27(25,26)11-13-5-7-16(19)8-6-13/h2-9H,10-12H2,1H3
InChIKeyIKBPQTNEJLVEDU-UHFFFAOYSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[(2-methylphenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 86989412
N-[(4-bromophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55328980
N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide
CID 55761221
2-[(4-bromophenyl)methylsulfonyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112826368
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
4-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119297081
2-(4-bromophenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55330788
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 112826333
N-[(4-bromophenyl)methyl]-3,3,3-trifluoro-N-methylpropanamide
CID 60731305
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78781511
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 72940877

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 112837529) is 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is CN(Cc1cccc(C(F)(F)F)c1)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is IKBPQTNEJLVEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO3S/c1-23(10-14-3-2-4-15(9-14)18(20,21)22)17(24)12-27(25,26)11-13-5-7-16(19)8-6-13/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 464.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 112837529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).