(6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride

C13H16Cl2N2O2S — CID 155567465

IUPAC(6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(S(=O)(=O)Cc2ccccc2)nc1
InChIInChI=1S/C13H14N2O2S.2ClH/c14-8-12-6-7-13(15-9-12)18(16,17)10-11-4-2-1-3-5-11;;/h1-7,9H,8,10,14H2;2*1H
InChIKeyQWUJOUTXPVXEJS-UHFFFAOYSA-N
MW335.26 g/mol
LogP2.36
Rot. Bonds4

About (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride

(6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride (PubChem CID 155567465) has the molecular formula C13H16Cl2N2O2S and a molecular weight of 335.26 g/mol. Its IUPAC name is (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride.

Molecular Properties

Compound Name(6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride
PubChem CID155567465
Molecular FormulaC13H16Cl2N2O2S
Molecular Weight335.26 g/mol
Exact Mass334.03
IUPAC Name(6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(S(=O)(=O)Cc2ccccc2)nc1
InChIInChI=1S/C13H14N2O2S.2ClH/c14-8-12-6-7-13(15-9-12)18(16,17)10-11-4-2-1-3-5-11;;/h1-7,9H,8,10,14H2;2*1H
InChIKeyQWUJOUTXPVXEJS-UHFFFAOYSA-N
XLogP2.36
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride?
The IUPAC name of (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride (CID 155567465) is (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride.
What is the SMILES notation for (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride?
The canonical SMILES for (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride is Cl.Cl.NCc1ccc(S(=O)(=O)Cc2ccccc2)nc1.
What is the InChIKey of (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride?
The InChIKey is QWUJOUTXPVXEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S.2ClH/c14-8-12-6-7-13(15-9-12)18(16,17)10-11-4-2-1-3-5-11;;/h1-7,9H,8,10,14H2;2*1H.
What are the key properties of (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride?
(6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride has a molecular weight of 335.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzylsulfonyl-3-pyridinyl)methanamine;dihydrochloride is sourced from PubChem (CID 155567465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).