(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one

C17H23N3O5S — CID 60553933

IUPAC(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C17H23N3O5S/c1-4-5-14(3)17(21)18-8-10-19(11-9-18)26(24,25)16-12-15(20(22)23)7-6-13(16)2/h5-7,12H,4,8-11H2,1-3H3/b14-5-
InChIKeyMLSOICFUGITSRX-RZNTYIFUSA-N
MW381.45 g/mol
LogP2.09
Rot. Bonds5

About (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one

(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one (PubChem CID 60553933) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
PubChem CID60553933
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
SMILESCC/C=C(/C)C(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C17H23N3O5S/c1-4-5-14(3)17(21)18-8-10-19(11-9-18)26(24,25)16-12-15(20(22)23)7-6-13(16)2/h5-7,12H,4,8-11H2,1-3H3/b14-5-
InChIKeyMLSOICFUGITSRX-RZNTYIFUSA-N
XLogP2.09
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(Z)-2-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one
CID 47802236
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
2-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
(E)-3-(3,4-dichlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868497
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one?
The IUPAC name of (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one (CID 60553933) is (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one?
The canonical SMILES for (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one is CC/C=C(/C)C(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one?
The InChIKey is MLSOICFUGITSRX-RZNTYIFUSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-4-5-14(3)17(21)18-8-10-19(11-9-18)26(24,25)16-12-15(20(22)23)7-6-13(16)2/h5-7,12H,4,8-11H2,1-3H3/b14-5-.
What are the key properties of (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one?
(Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one has a molecular weight of 381.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 60553933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).