2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

C17H18N4O3S — CID 110805398

IUPAC2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCn1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C17H18N4O3S/c1-19-7-6-15(13-19)17(22)20-8-10-21(11-9-20)25(23,24)16-5-3-2-4-14(16)12-18/h2-7,13H,8-11H2,1H3
InChIKeyAJICWWBOEHEYAF-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.04
Rot. Bonds3

About 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile

2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 110805398) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
PubChem CID110805398
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
SMILESCn1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1
InChIInChI=1S/C17H18N4O3S/c1-19-7-6-15(13-19)17(22)20-8-10-21(11-9-20)25(23,24)16-5-3-2-4-14(16)12-18/h2-7,13H,8-11H2,1H3
InChIKeyAJICWWBOEHEYAF-UHFFFAOYSA-N
XLogP1.04
TPSA86.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4822354
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 26898983
2-[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 34665578
2-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 98404317
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-[4-(4-fluorophenoxy)benzoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679940
2-[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110396125
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
2-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile
CID 110796557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile (CID 110805398) is 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is Cn1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1.
What is the InChIKey of 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is AJICWWBOEHEYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-19-7-6-15(13-19)17(22)20-8-10-21(11-9-20)25(23,24)16-5-3-2-4-14(16)12-18/h2-7,13H,8-11H2,1H3.
What are the key properties of 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile?
2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 358.42 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 110805398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).