N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline

C17H18FN5O2S — CID 47068770

IUPACN-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
SMILESCCN(Cc1nnnn1-c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1
InChIInChI=1S/C17H18FN5O2S/c1-3-22(15-6-4-5-13(18)11-15)12-17-19-20-21-23(17)14-7-9-16(10-8-14)26(2,24)25/h4-11H,3,12H2,1-2H3
InChIKeyZMDZYDXZXMFOQB-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.23
Rot. Bonds6

About N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline

N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline (PubChem CID 47068770) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
PubChem CID47068770
Molecular FormulaC17H18FN5O2S
Molecular Weight375.43 g/mol
Exact Mass375.12
IUPAC NameN-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline
SMILESCCN(Cc1nnnn1-c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1
InChIInChI=1S/C17H18FN5O2S/c1-3-22(15-6-4-5-13(18)11-15)12-17-19-20-21-23(17)14-7-9-16(10-8-14)26(2,24)25/h4-11H,3,12H2,1-2H3
InChIKeyZMDZYDXZXMFOQB-UHFFFAOYSA-N
XLogP2.23
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The IUPAC name of N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline (CID 47068770) is N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline.
What is the SMILES notation for N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The canonical SMILES for N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline is CCN(Cc1nnnn1-c1ccc(S(C)(=O)=O)cc1)c1cccc(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
The InChIKey is ZMDZYDXZXMFOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c1-3-22(15-6-4-5-13(18)11-15)12-17-19-20-21-23(17)14-7-9-16(10-8-14)26(2,24)25/h4-11H,3,12H2,1-2H3.
What are the key properties of N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline?
N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline has a molecular weight of 375.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]aniline is sourced from PubChem (CID 47068770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).