4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid

C24H21N5O4S — CID 167637055

IUPAC4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1cc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-n1cnnn1
InChIInChI=1S/C24H21N5O4S/c1-15-10-20(21-4-2-3-9-25-21)18(11-22(15)29-14-26-27-28-29)13-34(32,33)23-12-17(24(30)31)7-8-19(23)16-5-6-16/h2-4,7-12,14,16H,5-6,13H2,1H3,(H,30,31)
InChIKeyIFVPOEHIIMSTIZ-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.58
Rot. Bonds7

About 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167637055) has the molecular formula C24H21N5O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167637055
Molecular FormulaC24H21N5O4S
Molecular Weight475.53 g/mol
Exact Mass475.13
IUPAC Name4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
SMILESCc1cc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-n1cnnn1
InChIInChI=1S/C24H21N5O4S/c1-15-10-20(21-4-2-3-9-25-21)18(11-22(15)29-14-26-27-28-29)13-34(32,33)23-12-17(24(30)31)7-8-19(23)16-5-6-16/h2-4,7-12,14,16H,5-6,13H2,1H3,(H,30,31)
InChIKeyIFVPOEHIIMSTIZ-UHFFFAOYSA-N
XLogP3.58
TPSA127.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-Methyl-4-[3-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132164794
4-Cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 155271452
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
CID 155271479
Methyl 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 155271603
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyrrol-1-ylphenyl]methylsulfonyl]benzoic acid
CID 167568648
4-Cyclopropyl-3-[[4-fluoro-2-pyrrol-1-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167600305
3-[[2-(3-Cyanophenyl)-5-(tetrazol-1-yl)phenyl]methylsulfonyl]-4-ethylbenzoic acid;3-[(5-cyano-2-pyridin-3-ylphenyl)methylsulfonyl]-4-ethylbenzoic acid;4-cyclopropyl-3-[[2-phenyl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167633767
4-Cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167622942
4-Cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid
CID 167653190
4-Cyclopropyl-3-[[4-fluoro-5-(2-methyl-1,2,4-triazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
CID 167654459
4-Cyclopropyl-3-[[4-methyl-2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]methylsulfonyl]benzoic acid
CID 167699404
3-(5-Methylsulfonyl-2-pyridinyl)-5-(tetrazol-1-yl)benzoic acid
CID 67316043

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid (CID 167637055) is 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is Cc1cc(-c2ccccn2)c(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)cc1-n1cnnn1.
What is the InChIKey of 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is IFVPOEHIIMSTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S/c1-15-10-20(21-4-2-3-9-25-21)18(11-22(15)29-14-26-27-28-29)13-34(32,33)23-12-17(24(30)31)7-8-19(23)16-5-6-16/h2-4,7-12,14,16H,5-6,13H2,1H3,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 475.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-methyl-2-pyridin-2-yl-5-(tetrazol-1-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167637055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).