3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

C26H40N6O3S — CID 89345449

IUPAC3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=C(N)/C=C(\C=C/N)CN1CCC(C(=O)N2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)CC1
InChIInChI=1S/C26H40N6O3S/c1-21(28)17-23(7-10-27)20-30-11-8-24(9-12-30)26(33)32-15-13-31(14-16-32)19-22-5-4-6-25(18-22)36(34,35)29(2)3/h4-7,10,17-18,24H,1,8-9,11-16,19-20,27-28H2,2-3H3/b10-7-,23-17+
InChIKeyKGLAKLRYTCKGNT-TYHLKBNRSA-N
MW516.71 g/mol
LogP1.16
Rot. Bonds9

About 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 89345449) has the molecular formula C26H40N6O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID89345449
Molecular FormulaC26H40N6O3S
Molecular Weight516.71 g/mol
Exact Mass516.29
IUPAC Name3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESC=C(N)/C=C(\C=C/N)CN1CCC(C(=O)N2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)CC1
InChIInChI=1S/C26H40N6O3S/c1-21(28)17-23(7-10-27)20-30-11-8-24(9-12-30)26(33)32-15-13-31(14-16-32)19-22-5-4-6-25(18-22)36(34,35)29(2)3/h4-7,10,17-18,24H,1,8-9,11-16,19-20,27-28H2,2-3H3/b10-7-,23-17+
InChIKeyKGLAKLRYTCKGNT-TYHLKBNRSA-N
XLogP1.16
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 89345654
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
N-(2-chlorophenyl)-2-[4-[[3-(dimethylsulfamoyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 29162437
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[1-[(2E,4E)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]piperidin-4-yl]methanone
CID 142169625
N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
[1-(benzenesulfonyl)piperidin-4-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291254
[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31374086
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 27159090
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10271980

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 89345449) is 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is C=C(N)/C=C(\C=C/N)CN1CCC(C(=O)N2CCN(Cc3cccc(S(=O)(=O)N(C)C)c3)CC2)CC1.
What is the InChIKey of 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KGLAKLRYTCKGNT-TYHLKBNRSA-N. The full InChI is InChI=1S/C26H40N6O3S/c1-21(28)17-23(7-10-27)20-30-11-8-24(9-12-30)26(33)32-15-13-31(14-16-32)19-22-5-4-6-25(18-22)36(34,35)29(2)3/h4-7,10,17-18,24H,1,8-9,11-16,19-20,27-28H2,2-3H3/b10-7-,23-17+.
What are the key properties of 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 516.71 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 89345449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).