methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate

C15H13N5O4S — CID 122694144

IUPACmethyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(S(C)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C15H13N5O4S/c1-24-15(21)10-5-3-9(4-6-10)11-7-8-16-14(25(2,22)23)12(11)13-17-19-20-18-13/h3-8H,1-2H3,(H,17,18,19,20)
InChIKeyCXMFLSPIKIYANM-UHFFFAOYSA-N
MW359.37 g/mol
LogP1.12
Rot. Bonds4

About methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate

methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate (PubChem CID 122694144) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate
PubChem CID122694144
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC Namemethyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(S(C)(=O)=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C15H13N5O4S/c1-24-15(21)10-5-3-9(4-6-10)11-7-8-16-14(25(2,22)23)12(11)13-17-19-20-18-13/h3-8H,1-2H3,(H,17,18,19,20)
InChIKeyCXMFLSPIKIYANM-UHFFFAOYSA-N
XLogP1.12
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate (CID 122694144) is methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccnc(S(C)(=O)=O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate?
The InChIKey is CXMFLSPIKIYANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-24-15(21)10-5-3-9(4-6-10)11-7-8-16-14(25(2,22)23)12(11)13-17-19-20-18-13/h3-8H,1-2H3,(H,17,18,19,20).
What are the key properties of methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate?
methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate has a molecular weight of 359.37 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate is sourced from PubChem (CID 122694144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).