N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide

C27H27N5O4S — CID 166322147

IUPACN-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide
SMILESCc1ncc(S(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1C(=O)N1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C27H27N5O4S/c1-19-17-32(13-12-31(19)18-22-6-4-3-5-7-22)27(34)25-14-24(16-29-20(25)2)37(35,36)30-26(33)23-10-8-21(15-28)9-11-23/h3-11,14,16,19H,12-13,17-18H2,1-2H3,(H,30,33)
InChIKeyUGSLNPKRKKSCJN-UHFFFAOYSA-N
MW517.61 g/mol
LogP2.73
Rot. Bonds6

About N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide

N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide (PubChem CID 166322147) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide
PubChem CID166322147
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide
SMILESCc1ncc(S(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1C(=O)N1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C27H27N5O4S/c1-19-17-32(13-12-31(19)18-22-6-4-3-5-7-22)27(34)25-14-24(16-29-20(25)2)37(35,36)30-26(33)23-10-8-21(15-28)9-11-23/h3-11,14,16,19H,12-13,17-18H2,1-2H3,(H,30,33)
InChIKeyUGSLNPKRKKSCJN-UHFFFAOYSA-N
XLogP2.73
TPSA123.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide with MolForge

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Related Compounds

(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
[(3R)-4-benzyl-3-methylpiperazin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 170939364
3-(4-ethyl-3-methylpiperazine-1-carbonyl)benzonitrile
CID 63621797
(4-benzyl-3-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110657781
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
(2S)-1-benzyl-4-(2-hydroxy-4-methylbenzoyl)piperazine-2-carbonitrile
CID 95967687
1-benzyl-N-methyl-4-(4-methylpyrimidine-5-carbonyl)piperazine-2-carboxamide
CID 110086182
(4-benzyl-3-methylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone
CID 167138007
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
(4-benzyl-3-methylpiperazin-1-yl)-cyclobutylmethanone
CID 110657856
4-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)benzoyl]-2-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269682
(3,4-dichlorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658142

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide?
The IUPAC name of N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide (CID 166322147) is N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide.
What is the SMILES notation for N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide?
The canonical SMILES for N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide is Cc1ncc(S(=O)(=O)NC(=O)c2ccc(C#N)cc2)cc1C(=O)N1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide?
The InChIKey is UGSLNPKRKKSCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-19-17-32(13-12-31(19)18-22-6-4-3-5-7-22)27(34)25-14-24(16-29-20(25)2)37(35,36)30-26(33)23-10-8-21(15-28)9-11-23/h3-11,14,16,19H,12-13,17-18H2,1-2H3,(H,30,33).
What are the key properties of N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide?
N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide has a molecular weight of 517.61 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-benzyl-3-methylpiperazine-1-carbonyl)-6-methyl-3-pyridinyl]sulfonyl]-4-cyanobenzamide is sourced from PubChem (CID 166322147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).