3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide

C14H16F3N5O4S — CID 166505089

IUPAC3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCCS(=O)(=O)c1c(OCC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C
InChIInChI=1S/C14H16F3N5O4S/c1-4-27(24,25)11-8(2)9(5-6-10(11)26-7-14(15,16)17)12(23)18-13-19-20-21-22(13)3/h5-6H,4,7H2,1-3H3,(H,18,19,21,23)
InChIKeyMKBKSFBSSXIVBR-UHFFFAOYSA-N
MW407.37 g/mol
LogP1.51
Rot. Bonds6

About 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide

3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 166505089) has the molecular formula C14H16F3N5O4S and a molecular weight of 407.37 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide
PubChem CID166505089
Molecular FormulaC14H16F3N5O4S
Molecular Weight407.37 g/mol
Exact Mass407.09
IUPAC Name3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCCS(=O)(=O)c1c(OCC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C
InChIInChI=1S/C14H16F3N5O4S/c1-4-27(24,25)11-8(2)9(5-6-10(11)26-7-14(15,16)17)12(23)18-13-19-20-21-22(13)3/h5-6H,4,7H2,1-3H3,(H,18,19,21,23)
InChIKeyMKBKSFBSSXIVBR-UHFFFAOYSA-N
XLogP1.51
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-methoxy-2-methyl-3-methylsulfonyl-N-(1-methyltetrazol-5-yl)benzamide
CID 118639402
2-chloro-3-ethylsulfonyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethyl)benzamide
CID 166505084
3-methoxysulfanyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 118639448
2-(methoxymethyl)-3-(methylsulfamoyl)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 118368096
2-chloro-3-(methylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168840928
2-chloro-3-(2-ethylbutanoylamino)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 168841030
2-chloro-3-(methylsulfanylmethyl)-N-(1-methyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 177043628
3-fluoro-2-methylsulfanyl-N-(1-methyltetrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 151659263
4-methyl-N-(1-methyltetrazol-5-yl)thiophene-3-carboxamide
CID 167770872
N-[2-chloro-3-[(1-methyltetrazol-5-yl)carbamoyl]-6-(trifluoromethoxy)phenyl]-2-methylpyridine-4-carboxamide
CID 168841046
2-methyl-3-N-(1-methyltetrazol-5-yl)benzene-6-ide-1,3-dicarboxamide;yttrium
CID 177043614
2-hydroxy-N-(1-methyltetrazol-5-yl)benzamide
CID 15029704

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide (CID 166505089) is 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide is CCS(=O)(=O)c1c(OCC(F)(F)F)ccc(C(=O)Nc2nnnn2C)c1C.
What is the InChIKey of 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is MKBKSFBSSXIVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O4S/c1-4-27(24,25)11-8(2)9(5-6-10(11)26-7-14(15,16)17)12(23)18-13-19-20-21-22(13)3/h5-6H,4,7H2,1-3H3,(H,18,19,21,23).
What are the key properties of 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide?
3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 407.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-methyl-N-(1-methyltetrazol-5-yl)-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 166505089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).