1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

C25H19Cl2N3O6S — CID 22023162

IUPAC1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESC=C(C(=O)N1CCN(C(=O)C(=O)c2ccco2)CC1)c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19Cl2N3O6S/c1-15(24(32)28-8-10-29(11-9-28)25(33)23(31)20-3-2-12-36-20)16-4-6-22(19(13-16)30(34)35)37-21-7-5-17(26)14-18(21)27/h2-7,12-14H,1,8-11H2
InChIKeyDQJIITVWOGPKGA-UHFFFAOYSA-N
MW560.42 g/mol
LogP5.21
Rot. Bonds7

About 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione

1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione (PubChem CID 22023162) has the molecular formula C25H19Cl2N3O6S and a molecular weight of 560.42 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
PubChem CID22023162
Molecular FormulaC25H19Cl2N3O6S
Molecular Weight560.42 g/mol
Exact Mass559.04
IUPAC Name1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
SMILESC=C(C(=O)N1CCN(C(=O)C(=O)c2ccco2)CC1)c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19Cl2N3O6S/c1-15(24(32)28-8-10-29(11-9-28)25(33)23(31)20-3-2-12-36-20)16-4-6-22(19(13-16)30(34)35)37-21-7-5-17(26)14-18(21)27/h2-7,12-14H,1,8-11H2
InChIKeyDQJIITVWOGPKGA-UHFFFAOYSA-N
XLogP5.21
TPSA113.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.42
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

1-(4-acetylpiperazin-1-yl)-2-[4-(2,4-dimethylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 22498268
1-(4-acetylpiperazin-1-yl)-2-[4-[2-(dimethylamino)phenyl]sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 22498539
[4-(5-chloro-2-nitrophenyl)sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
CID 119041461
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
(E)-3-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 10324240
tert-butyl 4-[2-[4-(3,4-dihydro-1,2-benzodioxin-6-ylsulfanyl)-3-nitrophenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 87955728
2,3-dichloro-1-(2,4-dichlorophenyl)sulfanyl-4-nitrobenzene
CID 70143774
methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 22498211
[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 3955740
1-[3-chloro-4-(2-nitrophenyl)sulfanylphenyl]ethanone
CID 62910973
ethyl 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 23034670
ethyl 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylate
CID 22498426

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione (CID 22023162) is 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione is C=C(C(=O)N1CCN(C(=O)C(=O)c2ccco2)CC1)c1ccc(Sc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
The InChIKey is DQJIITVWOGPKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O6S/c1-15(24(32)28-8-10-29(11-9-28)25(33)23(31)20-3-2-12-36-20)16-4-6-22(19(13-16)30(34)35)37-21-7-5-17(26)14-18(21)27/h2-7,12-14H,1,8-11H2.
What are the key properties of 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione?
1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione has a molecular weight of 560.42 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2,4-dichlorophenyl)sulfanyl-3-nitrophenyl]prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)ethane-1,2-dione is sourced from PubChem (CID 22023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).