N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine

C17H22N3O2S+ — CID 9251559

IUPACN-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCc1ccccc1CNc1ccc(S(=O)(=O)N2CCCC2)c[nH+]1
InChIInChI=1S/C17H21N3O2S/c1-14-6-2-3-7-15(14)12-18-17-9-8-16(13-19-17)23(21,22)20-10-4-5-11-20/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,18,19)/p+1
InChIKeyCHKJBMBMMGJKCS-UHFFFAOYSA-O
MW332.45 g/mol
LogP2.21
Rot. Bonds5

About N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine

N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine (PubChem CID 9251559) has the molecular formula C17H22N3O2S+ and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
PubChem CID9251559
Molecular FormulaC17H22N3O2S+
Molecular Weight332.45 g/mol
Exact Mass332.14
IUPAC NameN-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
SMILESCc1ccccc1CNc1ccc(S(=O)(=O)N2CCCC2)c[nH+]1
InChIInChI=1S/C17H21N3O2S/c1-14-6-2-3-7-15(14)12-18-17-9-8-16(13-19-17)23(21,22)20-10-4-5-11-20/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,18,19)/p+1
InChIKeyCHKJBMBMMGJKCS-UHFFFAOYSA-O
XLogP2.21
TPSA63.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9281567
N,N-diethyl-6-[(2-methylphenyl)methylamino]pyridin-1-ium-3-sulfonamide
CID 9251563
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
N-cyclopentyl-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9282597
N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9023748
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 126331771
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
1-ethyl-3-[(2-methylphenyl)methyl]-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111359958
N-[(2-fluorophenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826359

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine?
The IUPAC name of N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine (CID 9251559) is N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine is Cc1ccccc1CNc1ccc(S(=O)(=O)N2CCCC2)c[nH+]1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine?
The InChIKey is CHKJBMBMMGJKCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O2S/c1-14-6-2-3-7-15(14)12-18-17-9-8-16(13-19-17)23(21,22)20-10-4-5-11-20/h2-3,6-9,13H,4-5,10-12H2,1H3,(H,18,19)/p+1.
What are the key properties of N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine?
N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine has a molecular weight of 332.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine is sourced from PubChem (CID 9251559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).