(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

C21H18ClN3O5S2 — CID 26260841

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H18ClN3O5S2/c22-21-17-6-1-2-7-18(17)31-19(21)8-9-20(26)23-10-12-24(13-11-23)32(29,30)16-5-3-4-15(14-16)25(27)28/h1-9,14H,10-13H2/b9-8+
InChIKeyIWJOWZFINKMNFL-CMDGGOBGSA-N
MW491.98 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26260841) has the molecular formula C21H18ClN3O5S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26260841
Molecular FormulaC21H18ClN3O5S2
Molecular Weight491.98 g/mol
Exact Mass491.04
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C21H18ClN3O5S2/c22-21-17-6-1-2-7-18(17)31-19(21)8-9-20(26)23-10-12-24(13-11-23)32(29,30)16-5-3-4-15(14-16)25(27)28/h1-9,14H,10-13H2/b9-8+
InChIKeyIWJOWZFINKMNFL-CMDGGOBGSA-N
XLogP4.01
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.01
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

(3-chloro-1-benzothiophen-2-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26589505
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868023
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26867906
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78811425
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 30861674
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255414
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
(E)-3-(2-chlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6215005
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4805757

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26260841) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1sc2ccccc2c1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is IWJOWZFINKMNFL-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H18ClN3O5S2/c22-21-17-6-1-2-7-18(17)31-19(21)8-9-20(26)23-10-12-24(13-11-23)32(29,30)16-5-3-4-15(14-16)25(27)28/h1-9,14H,10-13H2/b9-8+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 491.98 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26260841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).