3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile

C17H18N4O3S — CID 120876714

IUPAC3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H18N4O3S/c1-24-16-9-13(10-18)4-5-17(16)25(22,23)21-8-7-20-12-15(21)14-3-2-6-19-11-14/h2-6,9,11,15,20H,7-8,12H2,1H3
InChIKeyRCFAIKDEFDOEEO-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.30
Rot. Bonds4

About 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile

3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile (PubChem CID 120876714) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
PubChem CID120876714
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
SMILESCOc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H18N4O3S/c1-24-16-9-13(10-18)4-5-17(16)25(22,23)21-8-7-20-12-15(21)14-3-2-6-19-11-14/h2-6,9,11,15,20H,7-8,12H2,1H3
InChIKeyRCFAIKDEFDOEEO-UHFFFAOYSA-N
XLogP1.30
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(3-fluorophenyl)piperazin-1-yl]sulfonyl-3-methoxybenzonitrile
CID 120876754
methyl 4-methoxy-3-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 120763532
1-(3-chloro-4-methoxyphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764094
2-fluoro-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile
CID 120764062
1-(4,5-dimethyl-2-nitrophenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763942
1-(4-ethoxy-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764104
1-(2-fluoro-3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763694
methyl 3,4-dimethyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzoate
CID 120763641
1-(5-bromo-2-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine;hydrochloride
CID 120763612
8-methyl-5-(2-pyridin-3-ylpiperazin-1-yl)sulfonylquinoline
CID 120764072
1-(3-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120763950
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-2-pyridin-3-ylpiperazine
CID 120764128

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
The IUPAC name of 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile (CID 120876714) is 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile.
What is the SMILES notation for 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
The canonical SMILES for 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile is COc1cc(C#N)ccc1S(=O)(=O)N1CCNCC1c1cccnc1.
What is the InChIKey of 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
The InChIKey is RCFAIKDEFDOEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-24-16-9-13(10-18)4-5-17(16)25(22,23)21-8-7-20-12-15(21)14-3-2-6-19-11-14/h2-6,9,11,15,20H,7-8,12H2,1H3.
What are the key properties of 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile?
3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile has a molecular weight of 358.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-pyridin-3-ylpiperazin-1-yl)sulfonylbenzonitrile is sourced from PubChem (CID 120876714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).