2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

C13H14F3N5O3S — CID 122604452

IUPAC2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCCc1c(C(=O)Nc2nnnn2C)ccc(C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C13H14F3N5O3S/c1-4-7-8(11(22)17-12-18-19-20-21(12)2)5-6-9(13(14,15)16)10(7)25(3,23)24/h5-6H,4H2,1-3H3,(H,17,18,20,22)
InChIKeyVYGGNIUWTCULHG-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.45
Rot. Bonds4

About 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide

2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (PubChem CID 122604452) has the molecular formula C13H14F3N5O3S and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
PubChem CID122604452
Molecular FormulaC13H14F3N5O3S
Molecular Weight377.35 g/mol
Exact Mass377.08
IUPAC Name2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
SMILESCCc1c(C(=O)Nc2nnnn2C)ccc(C(F)(F)F)c1S(C)(=O)=O
InChIInChI=1S/C13H14F3N5O3S/c1-4-7-8(11(22)17-12-18-19-20-21(12)2)5-6-9(13(14,15)16)10(7)25(3,23)24/h5-6H,4H2,1-3H3,(H,17,18,20,22)
InChIKeyVYGGNIUWTCULHG-UHFFFAOYSA-N
XLogP1.45
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide (CID 122604452) is 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is CCc1c(C(=O)Nc2nnnn2C)ccc(C(F)(F)F)c1S(C)(=O)=O.
What is the InChIKey of 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is VYGGNIUWTCULHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3S/c1-4-7-8(11(22)17-12-18-19-20-21(12)2)5-6-9(13(14,15)16)10(7)25(3,23)24/h5-6H,4H2,1-3H3,(H,17,18,20,22).
What are the key properties of 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide?
2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 377.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122604452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).