2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid

C23H24N6O3S — CID 19791774

IUPAC2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1S(=O)(=O)O
InChIInChI=1S/C23H24N6O3S/c1-2-3-15-29(23-21(33(30,31)32)9-6-14-24-23)16-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-25-27-28-26-22/h4-14H,2-3,15-16H2,1H3,(H,30,31,32)(H,25,26,27,28)
InChIKeyCGHZGTPZYNYWQW-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.98
Rot. Bonds9

About 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid

2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid (PubChem CID 19791774) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
PubChem CID19791774
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1S(=O)(=O)O
InChIInChI=1S/C23H24N6O3S/c1-2-3-15-29(23-21(33(30,31)32)9-6-14-24-23)16-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-25-27-28-26-22/h4-14H,2-3,15-16H2,1H3,(H,30,31,32)(H,25,26,27,28)
InChIKeyCGHZGTPZYNYWQW-UHFFFAOYSA-N
XLogP3.98
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-[[2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 19791895
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-ethylimidazole-4-carboxylic acid
CID 67820583
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]benzoic acid
CID 15657980
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
CID 19791728
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 67874673
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
1,3-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68516464
1-butyl-3-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]urea
CID 68517977
N-butyl-2-chloro-6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19791758
2,3-dimethyl-N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[3,4-b]pyrazin-5-amine
CID 67874142

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid?
The IUPAC name of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid (CID 19791774) is 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid.
What is the SMILES notation for 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid?
The canonical SMILES for 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1S(=O)(=O)O.
What is the InChIKey of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid?
The InChIKey is CGHZGTPZYNYWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-2-3-15-29(23-21(33(30,31)32)9-6-14-24-23)16-17-10-12-18(13-11-17)19-7-4-5-8-20(19)22-25-27-28-26-22/h4-14H,2-3,15-16H2,1H3,(H,30,31,32)(H,25,26,27,28).
What are the key properties of 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid?
2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid has a molecular weight of 464.55 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-sulfonic acid is sourced from PubChem (CID 19791774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).