N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline

C18H20FNO2S — CID 53377389

IUPACN-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)CC2CC2)cc1
InChIInChI=1S/C18H20FNO2S/c1-23(21,22)18-10-8-17(9-11-18)20(12-14-2-3-14)13-15-4-6-16(19)7-5-15/h4-11,14H,2-3,12-13H2,1H3
InChIKeyJJVWRXBYIMOUME-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.65
Rot. Bonds6

About N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline

N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline (PubChem CID 53377389) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline
PubChem CID53377389
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC NameN-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)CC2CC2)cc1
InChIInChI=1S/C18H20FNO2S/c1-23(21,22)18-10-8-17(9-11-18)20(12-14-2-3-14)13-15-4-6-16(19)7-5-15/h4-11,14H,2-3,12-13H2,1H3
InChIKeyJJVWRXBYIMOUME-UHFFFAOYSA-N
XLogP3.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-methylsulfanyl-N-(4-methylsulfonylphenyl)aniline
CID 21036352
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
N-(azetidin-3-ylmethyl)-N-[(4-fluorophenyl)methyl]-4-phenoxyaniline
CID 142725307
N-(azetidin-3-ylmethyl)-N-methyl-4-methylsulfonylaniline
CID 115207423
N-(chloromethyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 115263223
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
1-(cyclopentylmethyl)-1-(4-methylsulfonylphenyl)urea
CID 67490157
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 78853832
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534668
4-[(4-methylsulfonylphenyl)methyl]piperidine;hydrochloride
CID 22676590
N'-(4-fluorophenyl)-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 28771619
2-[bis(cyclopropylmethyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 111382017

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline?
The IUPAC name of N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline (CID 53377389) is N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline is CS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)CC2CC2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline?
The InChIKey is JJVWRXBYIMOUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-23(21,22)18-10-8-17(9-11-18)20(12-14-2-3-14)13-15-4-6-16(19)7-5-15/h4-11,14H,2-3,12-13H2,1H3.
What are the key properties of N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline?
N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline has a molecular weight of 333.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[(4-fluorophenyl)methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 53377389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).