(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

C19H20N4O5S — CID 39562803

IUPAC(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccncc2)CC1
InChIInChI=1S/C19H20N4O5S/c1-15-2-4-17(23(25)26)14-18(15)29(27,28)22-12-10-21(11-13-22)19(24)5-3-16-6-8-20-9-7-16/h2-9,14H,10-13H2,1H3/b5-3+
InChIKeyZFAJNRQCNGDYHC-HWKANZROSA-N
MW416.46 g/mol
LogP1.84
Rot. Bonds5

About (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one

(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 39562803) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
PubChem CID39562803
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccncc2)CC1
InChIInChI=1S/C19H20N4O5S/c1-15-2-4-17(23(25)26)14-18(15)29(27,28)22-12-10-21(11-13-22)19(24)5-3-16-6-8-20-9-7-16/h2-9,14H,10-13H2,1H3/b5-3+
InChIKeyZFAJNRQCNGDYHC-HWKANZROSA-N
XLogP1.84
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
(E)-3-(3,4-dichlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868497
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 74511507
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26868463
(E)-3-(furan-2-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924368
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (CID 39562803) is (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccncc2)CC1.
What is the InChIKey of (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is ZFAJNRQCNGDYHC-HWKANZROSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-15-2-4-17(23(25)26)14-18(15)29(27,28)22-12-10-21(11-13-22)19(24)5-3-16-6-8-20-9-7-16/h2-9,14H,10-13H2,1H3/b5-3+.
What are the key properties of (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 416.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 39562803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).