(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C23H25N5O3S — CID 55414815

IUPAC(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cnn(-c4ccccc4)c3)cc2)CC1
InChIInChI=1S/C23H25N5O3S/c1-26-13-15-27(16-14-26)32(30,31)22-10-8-20(9-11-22)25-23(29)12-7-19-17-24-28(18-19)21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,25,29)/b12-7+
InChIKeyJXJOIVHYHFDLBU-KPKJPENVSA-N
MW451.55 g/mol
LogP2.46
Rot. Bonds6

About (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 55414815) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID55414815
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cnn(-c4ccccc4)c3)cc2)CC1
InChIInChI=1S/C23H25N5O3S/c1-26-13-15-27(16-14-26)32(30,31)22-10-8-20(9-11-22)25-23(29)12-7-19-17-24-28(18-19)21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,25,29)/b12-7+
InChIKeyJXJOIVHYHFDLBU-KPKJPENVSA-N
XLogP2.46
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
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CID 55864211
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 26832002
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
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(E)-3-(1-phenylpyrazol-4-yl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 46535526
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
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ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 2139660
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 51099796
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 55414815) is (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CN1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cnn(-c4ccccc4)c3)cc2)CC1.
What is the InChIKey of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JXJOIVHYHFDLBU-KPKJPENVSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-26-13-15-27(16-14-26)32(30,31)22-10-8-20(9-11-22)25-23(29)12-7-19-17-24-28(18-19)21-5-3-2-4-6-21/h2-12,17-18H,13-16H2,1H3,(H,25,29)/b12-7+.
What are the key properties of (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 451.55 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55414815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).