2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde

C22H21N3O5S — CID 10622923

IUPAC2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H21N3O5S/c1-16(27)23-10-12-24(13-11-23)22(28)9-7-17-6-8-21(19(14-17)25(29)30)31-20-5-3-2-4-18(20)15-26/h2-9,14-15H,10-13H2,1H3/b9-7+
InChIKeyJOGGIPBFAFXTJX-VQHVLOKHSA-N
MW439.49 g/mol
LogP3.26
Rot. Bonds6

About 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde

2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde (PubChem CID 10622923) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde
PubChem CID10622923
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde
SMILESCC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C22H21N3O5S/c1-16(27)23-10-12-24(13-11-23)22(28)9-7-17-6-8-21(19(14-17)25(29)30)31-20-5-3-2-4-18(20)15-26/h2-9,14-15H,10-13H2,1H3/b9-7+
InChIKeyJOGGIPBFAFXTJX-VQHVLOKHSA-N
XLogP3.26
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

A-286982
CID 9846729
N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-ethyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10252638
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-amino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10365139
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-tert-butyl-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10528255
1-(4-Acetyl-piperazin-1-yl)-3-[4-(2-dimethylamino-phenylsulfanyl)-3-nitro-phenyl]-propenone
CID 10623602
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 10788518
1-{3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-acryloyl}-piperidin-4-one
CID 10873574
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
3-[4-(2-Isopropyl-phenylsulfanyl)-3-nitro-phenyl]-1-(4-methyl-piperazin-1-yl)-propenone
CID 11058996
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde (CID 10622923) is 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde is CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde?
The InChIKey is JOGGIPBFAFXTJX-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16(27)23-10-12-24(13-11-23)22(28)9-7-17-6-8-21(19(14-17)25(29)30)31-20-5-3-2-4-18(20)15-26/h2-9,14-15H,10-13H2,1H3/b9-7+.
What are the key properties of 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde?
2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde has a molecular weight of 439.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitrophenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 10622923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).