[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C20H20FN5O5S2 — CID 75416712

IUPAC[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCc1nnnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20FN5O5S2/c1-13(32-12-19(27)22-15-5-3-14(21)4-6-15)20(28)31-11-18-23-24-25-26(18)16-7-9-17(10-8-16)33(2,29)30/h3-10,13H,11-12H2,1-2H3,(H,22,27)
InChIKeyBKOOGQHJISWZPD-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.01
Rot. Bonds9

About [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 75416712) has the molecular formula C20H20FN5O5S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID75416712
Molecular FormulaC20H20FN5O5S2
Molecular Weight493.54 g/mol
Exact Mass493.09
IUPAC Name[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCc1nnnn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20FN5O5S2/c1-13(32-12-19(27)22-15-5-3-14(21)4-6-15)20(28)31-11-18-23-24-25-26(18)16-7-9-17(10-8-16)33(2,29)30/h3-10,13H,11-12H2,1-2H3,(H,22,27)
InChIKeyBKOOGQHJISWZPD-UHFFFAOYSA-N
XLogP2.01
TPSA133.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 75416712) is [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)OCc1nnnn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is BKOOGQHJISWZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5S2/c1-13(32-12-19(27)22-15-5-3-14(21)4-6-15)20(28)31-11-18-23-24-25-26(18)16-7-9-17(10-8-16)33(2,29)30/h3-10,13H,11-12H2,1-2H3,(H,22,27).
What are the key properties of [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 493.54 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 75416712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).