N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C20H23N3O5S — CID 90827276

IUPACN-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cccc(C=CC(=O)NO)c2)CC1
InChIInChI=1S/C20H23N3O5S/c1-28-19-8-3-2-7-18(19)22-11-13-23(14-12-22)29(26,27)17-6-4-5-16(15-17)9-10-20(24)21-25/h2-10,15,25H,11-14H2,1H3,(H,21,24)
InChIKeyZGAUTSMGIROLQJ-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.72
Rot. Bonds6

About N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 90827276) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID90827276
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2cccc(C=CC(=O)NO)c2)CC1
InChIInChI=1S/C20H23N3O5S/c1-28-19-8-3-2-7-18(19)22-11-13-23(14-12-22)29(26,27)17-6-4-5-16(15-17)9-10-20(24)21-25/h2-10,15,25H,11-14H2,1H3,(H,21,24)
InChIKeyZGAUTSMGIROLQJ-UHFFFAOYSA-N
XLogP1.72
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
(E)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]-N-hydroxyprop-2-enamide
CID 10127077
(E)-1-hydroxy-4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]but-3-en-2-one
CID 58509577
3-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoyl chloride
CID 91178970
(E)-N-hydroxy-3-[3-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 10127245
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
3-[3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-N-hydroxyprop-2-enamide
CID 154235698
3-[3-[3-[2-(4-acetylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 74428920
(E)-4-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-1-hydroxybut-3-en-2-one
CID 58509582
methyl 3-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoate
CID 67010293
1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283512

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 90827276) is N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is COc1ccccc1N1CCN(S(=O)(=O)c2cccc(C=CC(=O)NO)c2)CC1.
What is the InChIKey of N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is ZGAUTSMGIROLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-19-8-3-2-7-18(19)22-11-13-23(14-12-22)29(26,27)17-6-4-5-16(15-17)9-10-20(24)21-25/h2-10,15,25H,11-14H2,1H3,(H,21,24).
What are the key properties of N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 90827276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).