4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline

C19H24FNO2S — CID 56788849

IUPAC4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline
SMILESCC(Nc1ccc(CS(=O)(=O)C(C)(C)C)cc1)c1ccccc1F
InChIInChI=1S/C19H24FNO2S/c1-14(17-7-5-6-8-18(17)20)21-16-11-9-15(10-12-16)13-24(22,23)19(2,3)4/h5-12,14,21H,13H2,1-4H3
InChIKeyCKBOTYMOECPTEO-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.71
Rot. Bonds5

About 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline

4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline (PubChem CID 56788849) has the molecular formula C19H24FNO2S and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline
PubChem CID56788849
Molecular FormulaC19H24FNO2S
Molecular Weight349.47 g/mol
Exact Mass349.15
IUPAC Name4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline
SMILESCC(Nc1ccc(CS(=O)(=O)C(C)(C)C)cc1)c1ccccc1F
InChIInChI=1S/C19H24FNO2S/c1-14(17-7-5-6-8-18(17)20)21-16-11-9-15(10-12-16)13-24(22,23)19(2,3)4/h5-12,14,21H,13H2,1-4H3
InChIKeyCKBOTYMOECPTEO-UHFFFAOYSA-N
XLogP4.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline?
The IUPAC name of 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline (CID 56788849) is 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline.
What is the SMILES notation for 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline?
The canonical SMILES for 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline is CC(Nc1ccc(CS(=O)(=O)C(C)(C)C)cc1)c1ccccc1F.
What is the InChIKey of 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline?
The InChIKey is CKBOTYMOECPTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO2S/c1-14(17-7-5-6-8-18(17)20)21-16-11-9-15(10-12-16)13-24(22,23)19(2,3)4/h5-12,14,21H,13H2,1-4H3.
What are the key properties of 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline?
4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline has a molecular weight of 349.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylmethyl)-N-[1-(2-fluorophenyl)ethyl]aniline is sourced from PubChem (CID 56788849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).