N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine

C15H16N6O2S — CID 122694179

IUPACN-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine
SMILESCN(Cc1ccccc1)c1ccnc(S(C)(=O)=O)c1-c1nn[nH]n1
InChIInChI=1S/C15H16N6O2S/c1-21(10-11-6-4-3-5-7-11)12-8-9-16-15(24(2,22)23)13(12)14-17-19-20-18-14/h3-9H,10H2,1-2H3,(H,17,18,19,20)
InChIKeyMCCHKJMAUFVBTH-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.30
Rot. Bonds5

About N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine

N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine (PubChem CID 122694179) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine
PubChem CID122694179
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC NameN-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine
SMILESCN(Cc1ccccc1)c1ccnc(S(C)(=O)=O)c1-c1nn[nH]n1
InChIInChI=1S/C15H16N6O2S/c1-21(10-11-6-4-3-5-7-11)12-8-9-16-15(24(2,22)23)13(12)14-17-19-20-18-14/h3-9H,10H2,1-2H3,(H,17,18,19,20)
InChIKeyMCCHKJMAUFVBTH-UHFFFAOYSA-N
XLogP1.30
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine?
The IUPAC name of N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine (CID 122694179) is N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine.
What is the SMILES notation for N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine?
The canonical SMILES for N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine is CN(Cc1ccccc1)c1ccnc(S(C)(=O)=O)c1-c1nn[nH]n1.
What is the InChIKey of N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine?
The InChIKey is MCCHKJMAUFVBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-21(10-11-6-4-3-5-7-11)12-8-9-16-15(24(2,22)23)13(12)14-17-19-20-18-14/h3-9H,10H2,1-2H3,(H,17,18,19,20).
What are the key properties of N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine?
N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine has a molecular weight of 344.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-methylsulfonyl-3-(2H-tetrazol-5-yl)pyridin-4-amine is sourced from PubChem (CID 122694179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).