4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide

C18H21N5O2S — CID 47065017

IUPAC4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2cc(CNS(=O)(=O)c3ccc(C#N)cc3)ccn2)CC1
InChIInChI=1S/C18H21N5O2S/c1-22-8-10-23(11-9-22)18-12-16(6-7-20-18)14-21-26(24,25)17-4-2-15(13-19)3-5-17/h2-7,12,21H,8-11,14H2,1H3
InChIKeyWJSHPTYUQBNYNK-UHFFFAOYSA-N
MW371.47 g/mol
LogP1.18
Rot. Bonds5

About 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide

4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide (PubChem CID 47065017) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
PubChem CID47065017
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2cc(CNS(=O)(=O)c3ccc(C#N)cc3)ccn2)CC1
InChIInChI=1S/C18H21N5O2S/c1-22-8-10-23(11-9-22)18-12-16(6-7-20-18)14-21-26(24,25)17-4-2-15(13-19)3-5-17/h2-7,12,21H,8-11,14H2,1H3
InChIKeyWJSHPTYUQBNYNK-UHFFFAOYSA-N
XLogP1.18
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 55913754
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbenzenesulfonamide
CID 55873999
4-cyano-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]benzenesulfonamide
CID 122317623
2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide
CID 55914387
3,4-difluoro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 36583572
6-chloro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyridine-3-sulfonamide
CID 55874135
4-cyano-N-[[2-(4-methoxyphenoxy)-4-pyridinyl]methyl]benzenesulfonamide
CID 55914039
4-[[[2-(azepan-1-yl)-4-pyridinyl]methylamino]methyl]benzonitrile
CID 119125452
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
4-[(2-morpholin-4-yl-4-pyridinyl)methylsulfamoyl]benzamide
CID 55598355
1-acetyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 55874007
3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
CID 146025070

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide (CID 47065017) is 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide is CN1CCN(c2cc(CNS(=O)(=O)c3ccc(C#N)cc3)ccn2)CC1.
What is the InChIKey of 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is WJSHPTYUQBNYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-22-8-10-23(11-9-22)18-12-16(6-7-20-18)14-21-26(24,25)17-4-2-15(13-19)3-5-17/h2-7,12,21H,8-11,14H2,1H3.
What are the key properties of 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 371.47 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 47065017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).