2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide

C13H13ClF3N5O3S — CID 166505084

IUPAC2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide
SMILESCCS(=O)(=O)c1c(CC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C13H13ClF3N5O3S/c1-3-26(24,25)10-7(6-13(15,16)17)4-5-8(9(10)14)11(23)18-12-19-20-21-22(12)2/h4-5H,3,6H2,1-2H3,(H,18,19,21,23)
InChIKeyMIUMCJYIBBCZRZ-UHFFFAOYSA-N
MW411.79 g/mol
LogP2.01
Rot. Bonds5

About 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide

2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide (PubChem CID 166505084) has the molecular formula C13H13ClF3N5O3S and a molecular weight of 411.79 g/mol. Its IUPAC name is 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide
PubChem CID166505084
Molecular FormulaC13H13ClF3N5O3S
Molecular Weight411.79 g/mol
Exact Mass411.04
IUPAC Name2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide
SMILESCCS(=O)(=O)c1c(CC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl
InChIInChI=1S/C13H13ClF3N5O3S/c1-3-26(24,25)10-7(6-13(15,16)17)4-5-8(9(10)14)11(23)18-12-19-20-21-22(12)2/h4-5H,3,6H2,1-2H3,(H,18,19,21,23)
InChIKeyMIUMCJYIBBCZRZ-UHFFFAOYSA-N
XLogP2.01
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.79
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide (CID 166505084) is 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide is CCS(=O)(=O)c1c(CC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1Cl.
What is the InChIKey of 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is MIUMCJYIBBCZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O3S/c1-3-26(24,25)10-7(6-13(15,16)17)4-5-8(9(10)14)11(23)18-12-19-20-21-22(12)2/h4-5H,3,6H2,1-2H3,(H,18,19,21,23).
What are the key properties of 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide?
2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 411.79 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 166505084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).