2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

C16H18N4O3S — CID 56805452

IUPAC2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccccc1CNc1ccc(C#N)cn1
InChIInChI=1S/C16H18N4O3S/c1-20(8-9-21)24(22,23)15-5-3-2-4-14(15)12-19-16-7-6-13(10-17)11-18-16/h2-7,11,21H,8-9,12H2,1H3,(H,18,19)
InChIKeySOKQIHPNQXZCND-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.18
Rot. Bonds7

About 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (PubChem CID 56805452) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
PubChem CID56805452
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
SMILESCN(CCO)S(=O)(=O)c1ccccc1CNc1ccc(C#N)cn1
InChIInChI=1S/C16H18N4O3S/c1-20(8-9-21)24(22,23)15-5-3-2-4-14(15)12-19-16-7-6-13(10-17)11-18-16/h2-7,11,21H,8-9,12H2,1H3,(H,18,19)
InChIKeySOKQIHPNQXZCND-UHFFFAOYSA-N
XLogP1.18
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide (CID 56805452) is 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is CN(CCO)S(=O)(=O)c1ccccc1CNc1ccc(C#N)cn1.
What is the InChIKey of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is SOKQIHPNQXZCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-20(8-9-21)24(22,23)15-5-3-2-4-14(15)12-19-16-7-6-13(10-17)11-18-16/h2-7,11,21H,8-9,12H2,1H3,(H,18,19).
What are the key properties of 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide?
2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-cyano-2-pyridinyl)amino]methyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 56805452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).