2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline

C16H13ClF3N5O2S — CID 55989209

IUPAC2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CNc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H13ClF3N5O2S/c1-28(26,27)12-5-3-11(4-6-12)25-15(22-23-24-25)9-21-14-7-2-10(8-13(14)17)16(18,19)20/h2-8,21H,9H2,1H3
InChIKeyPIYCTJFGOMTCIW-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.35
Rot. Bonds5

About 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline

2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 55989209) has the molecular formula C16H13ClF3N5O2S and a molecular weight of 431.83 g/mol. Its IUPAC name is 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline
PubChem CID55989209
Molecular FormulaC16H13ClF3N5O2S
Molecular Weight431.83 g/mol
Exact Mass431.04
IUPAC Name2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1ccc(-n2nnnc2CNc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H13ClF3N5O2S/c1-28(26,27)12-5-3-11(4-6-12)25-15(22-23-24-25)9-21-14-7-2-10(8-13(14)17)16(18,19)20/h2-8,21H,9H2,1H3
InChIKeyPIYCTJFGOMTCIW-UHFFFAOYSA-N
XLogP3.35
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline (CID 55989209) is 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline is CS(=O)(=O)c1ccc(-n2nnnc2CNc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is PIYCTJFGOMTCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O2S/c1-28(26,27)12-5-3-11(4-6-12)25-15(22-23-24-25)9-21-14-7-2-10(8-13(14)17)16(18,19)20/h2-8,21H,9H2,1H3.
What are the key properties of 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 431.83 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 55989209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).