[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine

C18H16F3N5O3S — CID 130230659

IUPAC[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)C(CN)CO3)c1-c1nn[nH]n1
InChIInChI=1S/C18H16F3N5O3S/c1-30(27,28)16-13(18(19,20)21)4-3-11(15(16)17-23-25-26-24-17)9-2-5-14-12(6-9)10(7-22)8-29-14/h2-6,10H,7-8,22H2,1H3,(H,23,24,25,26)
InChIKeyREPRFPRNECYCJB-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.39
Rot. Bonds4

About [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine

[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine (PubChem CID 130230659) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine.

Molecular Properties

Compound Name[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine
PubChem CID130230659
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC Name[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine
SMILESCS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)C(CN)CO3)c1-c1nn[nH]n1
InChIInChI=1S/C18H16F3N5O3S/c1-30(27,28)16-13(18(19,20)21)4-3-11(15(16)17-23-25-26-24-17)9-2-5-14-12(6-9)10(7-22)8-29-14/h2-6,10H,7-8,22H2,1H3,(H,23,24,25,26)
InChIKeyREPRFPRNECYCJB-UHFFFAOYSA-N
XLogP2.39
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 130230590
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118265996
6-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 122694364
3-(4-piperidin-4-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266421
3-[4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]piperidin-1-yl]cyclohexan-1-amine
CID 130230693
3-(2-amino-1,3-benzothiazol-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266297
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266006
3-(4-piperazin-1-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 118266386
3-[4-(2-amino-3-methylimidazol-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 122687759
1-[1-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]pyrrolidin-3-amine
CID 130230715
3-[[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]cyclohexyl]methyl]piperidine
CID 158013524
3-(4-amino-2-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 130237841

Frequently Asked Questions

What is the IUPAC name of [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine?
The IUPAC name of [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine (CID 130230659) is [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine.
What is the SMILES notation for [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine?
The canonical SMILES for [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine is CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)C(CN)CO3)c1-c1nn[nH]n1.
What is the InChIKey of [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine?
The InChIKey is REPRFPRNECYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-30(27,28)16-13(18(19,20)21)4-3-11(15(16)17-23-25-26-24-17)9-2-5-14-12(6-9)10(7-22)8-29-14/h2-6,10H,7-8,22H2,1H3,(H,23,24,25,26).
What are the key properties of [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine?
[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine has a molecular weight of 439.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]methanamine is sourced from PubChem (CID 130230659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).