(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide

C18H25N3O3S — CID 108736056

IUPAC(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-3-4-5-6-18(22)19-15-16-7-9-17(10-8-16)25(23,24)21-13-11-20(2)12-14-21/h3-10H,11-15H2,1-2H3,(H,19,22)/b4-3+,6-5+
InChIKeyHSDHZGAFRYQENT-VNKDHWASSA-N
MW363.48 g/mol
LogP1.37
Rot. Bonds6

About (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide

(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide (PubChem CID 108736056) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide
PubChem CID108736056
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C18H25N3O3S/c1-3-4-5-6-18(22)19-15-16-7-9-17(10-8-16)25(23,24)21-13-11-20(2)12-14-21/h3-10H,11-15H2,1-2H3,(H,19,22)/b4-3+,6-5+
InChIKeyHSDHZGAFRYQENT-VNKDHWASSA-N
XLogP1.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]prop-2-enamide
CID 108759157
(2E,4E)-N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]hexa-2,4-dienamide
CID 108736448
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]indole-1-carboxamide
CID 171536240
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
(E)-3-(4-tert-butylphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]prop-2-enamide
CID 108759256
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
3-(4-ethylphenoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]propanamide
CID 108736110

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide (CID 108736056) is (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)NCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide?
The InChIKey is HSDHZGAFRYQENT-VNKDHWASSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-4-5-6-18(22)19-15-16-7-9-17(10-8-16)25(23,24)21-13-11-20(2)12-14-21/h3-10H,11-15H2,1-2H3,(H,19,22)/b4-3+,6-5+.
What are the key properties of (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide?
(2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide has a molecular weight of 363.48 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]hexa-2,4-dienamide is sourced from PubChem (CID 108736056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).