N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline

C18H20FNO3S — CID 75521794

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(NCCc2ccc3c(c2)CCO3)cc1F
InChIInChI=1S/C18H20FNO3S/c1-24(21,22)12-15-3-4-16(11-17(15)19)20-8-6-13-2-5-18-14(10-13)7-9-23-18/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeyOPEYJYGTOXRCKH-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.96
Rot. Bonds6

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline (PubChem CID 75521794) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
PubChem CID75521794
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1ccc(NCCc2ccc3c(c2)CCO3)cc1F
InChIInChI=1S/C18H20FNO3S/c1-24(21,22)12-15-3-4-16(11-17(15)19)20-8-6-13-2-5-18-14(10-13)7-9-23-18/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeyOPEYJYGTOXRCKH-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline
CID 65444846
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3-benzodioxol-5-amine
CID 65431228
5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-fluoro-N,N-dimethylbenzamide
CID 75499742
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,6-difluoroaniline
CID 65429911
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,4-trifluoroaniline
CID 65430652
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-fluoro-4-methylaniline
CID 65431409
5-[2-(dimethylsulfamoylamino)ethyl]-2,3-dihydro-1-benzofuran
CID 110792417
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,3,5-trifluoroaniline
CID 65447108
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-fluoro-2-methylaniline
CID 65431040
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852
5-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,4-difluoroaniline
CID 102853334
2,6-dichloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-fluoroaniline
CID 83078641

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline (CID 75521794) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1ccc(NCCc2ccc3c(c2)CCO3)cc1F.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
The InChIKey is OPEYJYGTOXRCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-24(21,22)12-15-3-4-16(11-17(15)19)20-8-6-13-2-5-18-14(10-13)7-9-23-18/h2-5,10-11,20H,6-9,12H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline has a molecular weight of 349.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoro-4-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 75521794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).