N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide

C13H15BrFNO3S — CID 166211002

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)NCCc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H15BrFNO3S/c1-20(18,19)13(5-6-13)12(17)16-7-4-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeySYMBCMFFARCATM-UHFFFAOYSA-N
MW364.24 g/mol
LogP1.82
Rot. Bonds5

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide (PubChem CID 166211002) has the molecular formula C13H15BrFNO3S and a molecular weight of 364.24 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide
PubChem CID166211002
Molecular FormulaC13H15BrFNO3S
Molecular Weight364.24 g/mol
Exact Mass362.99
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide
SMILESCS(=O)(=O)C1(C(=O)NCCc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C13H15BrFNO3S/c1-20(18,19)13(5-6-13)12(17)16-7-4-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKeySYMBCMFFARCATM-UHFFFAOYSA-N
XLogP1.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-bromo-4-fluorophenyl)ethyl]-4-methoxypiperidine-4-carboxamide
CID 119742392
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119742387
methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate
CID 56783360
2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-methylpentanamide
CID 119742406
3-(benzenesulfonamido)-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 52703842
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111505097
N-[2-(3-bromo-4-fluorophenyl)ethyl]-3-(diethylsulfamoyl)benzamide
CID 52703859
(3R)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 94631257
3-[2-(3-bromo-4-fluorophenyl)ethyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110900938
(2S)-N-[2-(3-bromo-4-fluorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94184107

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide (CID 166211002) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide is CS(=O)(=O)C1(C(=O)NCCc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide?
The InChIKey is SYMBCMFFARCATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3S/c1-20(18,19)13(5-6-13)12(17)16-7-4-9-2-3-11(15)10(14)8-9/h2-3,8H,4-7H2,1H3,(H,16,17).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-1-methylsulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 166211002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).