4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid

C16H11N5O4S — CID 146155475

IUPAC4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
SMILESN#Cc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H11N5O4S/c17-9-11-3-7-14(8-4-11)21-16(18-19-20-21)26(24,25)10-12-1-5-13(6-2-12)15(22)23/h1-8H,10H2,(H,22,23)
InChIKeyMVRJLOLIZMLWGO-UHFFFAOYSA-N
MW369.36 g/mol
LogP1.21
Rot. Bonds5

About 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid

4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid (PubChem CID 146155475) has the molecular formula C16H11N5O4S and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
PubChem CID146155475
Molecular FormulaC16H11N5O4S
Molecular Weight369.36 g/mol
Exact Mass369.05
IUPAC Name4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid
SMILESN#Cc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H11N5O4S/c17-9-11-3-7-14(8-4-11)21-16(18-19-20-21)26(24,25)10-12-1-5-13(6-2-12)15(22)23/h1-8H,10H2,(H,22,23)
InChIKeyMVRJLOLIZMLWGO-UHFFFAOYSA-N
XLogP1.21
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
CID 43322977
4-(5-methylsulfonylsulfanyltetrazol-1-yl)benzoic acid
CID 18731462
4-[(4-methyl-1,2,4-triazol-3-yl)sulfonylmethyl]benzonitrile
CID 53499822
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
methyl 4-(5-cyanotetrazol-1-yl)benzoate
CID 150660802
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
5-[(3-nitrophenyl)methylsulfonyl]-1-phenyltetrazole
CID 146319143
4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
CID 146282991
4-(4-cyano-5-pentan-3-yltriazol-1-yl)benzoic acid
CID 82199961
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
1-[(4-cyanophenyl)methyl]benzotriazole-4-carboxylic acid
CID 115541853
5-[2-(4-fluorophenyl)ethylsulfonyl]-1-phenyltetrazole
CID 56965739

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid (CID 146155475) is 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid is N#Cc1ccc(-n2nnnc2S(=O)(=O)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
The InChIKey is MVRJLOLIZMLWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O4S/c17-9-11-3-7-14(8-4-11)21-16(18-19-20-21)26(24,25)10-12-1-5-13(6-2-12)15(22)23/h1-8H,10H2,(H,22,23).
What are the key properties of 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid?
4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid has a molecular weight of 369.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-cyanophenyl)tetrazol-5-yl]sulfonylmethyl]benzoic acid is sourced from PubChem (CID 146155475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).