3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid

C16H20N2O6S — CID 71902676

IUPAC3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1S(=O)(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H20N2O6S/c1-12(19)17-7-9-18(10-8-17)25(22,23)15-11-13(4-6-16(20)21)3-5-14(15)24-2/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyNUMHLYZWEDYCQS-UHFFFAOYSA-N
MW368.41 g/mol
LogP0.65
Rot. Bonds5

About 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid

3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 71902676) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
PubChem CID71902676
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1S(=O)(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H20N2O6S/c1-12(19)17-7-9-18(10-8-17)25(22,23)15-11-13(4-6-16(20)21)3-5-14(15)24-2/h3-6,11H,7-10H2,1-2H3,(H,20,21)
InChIKeyNUMHLYZWEDYCQS-UHFFFAOYSA-N
XLogP0.65
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 16642404
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(4-methylphenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 7901030
3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4533150
(E)-3-[3-[(6-chloro-2,3-dihydroindol-1-yl)sulfonyl]-4-methoxyphenyl]prop-2-enoic acid
CID 167932004
(4-chlorophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667182
(4-bromophenyl) (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 2667054
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326
(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid (CID 71902676) is 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1S(=O)(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is NUMHLYZWEDYCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-12(19)17-7-9-18(10-8-17)25(22,23)15-11-13(4-6-16(20)21)3-5-14(15)24-2/h3-6,11H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid?
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 368.41 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 71902676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).