(1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

C14H16F3N5O4S — CID 55399245

IUPAC(1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCCCn1nnnc1COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N5O4S/c1-2-6-22-12(19-20-21-22)9-26-13(23)8-18-27(24,25)11-5-3-4-10(7-11)14(15,16)17/h3-5,7,18H,2,6,8-9H2,1H3
InChIKeyJVIKPTITWQGHNB-UHFFFAOYSA-N
MW407.37 g/mol
LogP1.12
Rot. Bonds8

About (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

(1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 55399245) has the molecular formula C14H16F3N5O4S and a molecular weight of 407.37 g/mol. Its IUPAC name is (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name(1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID55399245
Molecular FormulaC14H16F3N5O4S
Molecular Weight407.37 g/mol
Exact Mass407.09
IUPAC Name(1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCCCn1nnnc1COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N5O4S/c1-2-6-22-12(19-20-21-22)9-26-13(23)8-18-27(24,25)11-5-3-4-10(7-11)14(15,16)17/h3-5,7,18H,2,6,8-9H2,1H3
InChIKeyJVIKPTITWQGHNB-UHFFFAOYSA-N
XLogP1.12
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1-propyltetrazol-5-yl)methyl 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55401533
(1-butyltetrazol-5-yl)methyl 3-(ethylsulfamoyl)benzoate
CID 30764204
(3-carbamoylphenyl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55641591
(1-butyltetrazol-5-yl)methyl 2-[(1-methylpyrazol-4-yl)sulfonylamino]acetate
CID 55701272
(1-butyltetrazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)acetate
CID 55624067
2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55420502
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324613
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55373876
(1-propyltetrazol-5-yl)methyl 3-(methoxymethyl)benzoate
CID 55402390
ethyl 2-[(3-hydroxyphenyl)sulfonylamino]acetate
CID 81258635

Frequently Asked Questions

What is the IUPAC name of (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 55399245) is (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is CCCn1nnnc1COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is JVIKPTITWQGHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O4S/c1-2-6-22-12(19-20-21-22)9-26-13(23)8-18-27(24,25)11-5-3-4-10(7-11)14(15,16)17/h3-5,7,18H,2,6,8-9H2,1H3.
What are the key properties of (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
(1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 407.37 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propyltetrazol-5-yl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 55399245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).