(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one

C24H30N4O6S — CID 126559020

IUPAC(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)N3CCNCC3)c2)c(OC)c1
InChIInChI=1S/C24H30N4O6S/c1-32-20-5-4-19(22(15-20)33-2)7-13-35(30,31)17-18-14-21(24(34-3)27-16-18)26-8-6-23(29)28-11-9-25-10-12-28/h4-8,13-16,25-26H,9-12,17H2,1-3H3/b8-6-,13-7+
InChIKeyBLQJQJXZUHPFKV-WNDPTYLVSA-N
MW502.59 g/mol
LogP2.05
Rot. Bonds10

About (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one

(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 126559020) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one
PubChem CID126559020
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)N3CCNCC3)c2)c(OC)c1
InChIInChI=1S/C24H30N4O6S/c1-32-20-5-4-19(22(15-20)33-2)7-13-35(30,31)17-18-14-21(24(34-3)27-16-18)26-8-6-23(29)28-11-9-25-10-12-28/h4-8,13-16,25-26H,9-12,17H2,1-3H3/b8-6-,13-7+
InChIKeyBLQJQJXZUHPFKV-WNDPTYLVSA-N
XLogP2.05
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 126519288
(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one
CID 126519340
methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate
CID 126519336
4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid
CID 126559014
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]-3-pyridinyl]amino]-1-(4-methylphenyl)prop-2-en-1-one
CID 145244703
2-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 126560347
(E)-1-[4-methoxy-3-[[(Z)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]-4-(2,4,6-trimethoxyphenyl)but-3-en-2-one
CID 162120036
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552465

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one (CID 126559020) is (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one is COc1ccc(/C=C/S(=O)(=O)Cc2cnc(OC)c(N/C=C\C(=O)N3CCNCC3)c2)c(OC)c1.
What is the InChIKey of (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is BLQJQJXZUHPFKV-WNDPTYLVSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-32-20-5-4-19(22(15-20)33-2)7-13-35(30,31)17-18-14-21(24(34-3)27-16-18)26-8-6-23(29)28-11-9-25-10-12-28/h4-8,13-16,25-26H,9-12,17H2,1-3H3/b8-6-,13-7+.
What are the key properties of (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one?
(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 502.59 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 126559020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).