4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid

C20H27ClN4O4S — CID 145478252

IUPAC4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid
SMILES[H]/N=C/C(=C(/OCCCCC=C)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)O)CC1
InChIInChI=1S/C20H27ClN4O4S/c1-2-3-4-5-13-29-19(20(26)23-17-8-6-7-16(21)14-17)18(15-22)24-9-11-25(12-10-24)30(27)28/h2,6-8,14-15,22H,1,3-5,9-13H2,(H,23,26)(H,27,28)/b19-18-,22-15+
InChIKeyYEHQOYHDGZLYCZ-ILHWUOQFSA-N
MW454.98 g/mol
LogP3.27
Rot. Bonds11

About 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid

4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid (PubChem CID 145478252) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid.

Molecular Properties

Compound Name4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid
PubChem CID145478252
Molecular FormulaC20H27ClN4O4S
Molecular Weight454.98 g/mol
Exact Mass454.14
IUPAC Name4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid
SMILES[H]/N=C/C(=C(/OCCCCC=C)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)O)CC1
InChIInChI=1S/C20H27ClN4O4S/c1-2-3-4-5-13-29-19(20(26)23-17-8-6-7-16(21)14-17)18(15-22)24-9-11-25(12-10-24)30(27)28/h2,6-8,14-15,22H,1,3-5,9-13H2,(H,23,26)(H,27,28)/b19-18-,22-15+
InChIKeyYEHQOYHDGZLYCZ-ILHWUOQFSA-N
XLogP3.27
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
CID 145478251
(Z)-2-butoxy-N-(3-chlorophenyl)-4-imino-3-[3-(pyridin-4-ylmethylsulfonyl)imidazolidin-1-yl]but-2-enamide
CID 163798600
(Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclobutyl)methoxy]-3-piperazin-1-ylbut-2-enamide
CID 145478438
(Z)-N-(3-chlorophenyl)-2-cyclopentyloxy-3-[4-(diethylsulfamoyl)piperazin-1-yl]-4-iminobut-2-enamide
CID 70692481
(3-aminophenyl)methanesulfinate;tetrakis((4-aminophenyl)methanesulfinate);(Z)-N-(3-chlorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;bis((Z)-N-(3-chlorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide);(Z)-N-(3,5-difluorophenyl)-2-[[1-(fluoromethyl)cyclopropyl]methoxy]-4-imino-3-piperazin-1-ylbut-2-enamide;(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-piperazin-1-ylbut-2-enamide
CID 159827031
heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
N'-(3-chlorophenyl)-N-prop-2-enyloxamide
CID 2058074
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
2-(azepan-1-yl)-N-(3-chlorophenyl)-2-oxoacetamide
CID 47335488
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide
CID 142829916

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid?
The IUPAC name of 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid (CID 145478252) is 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid.
What is the SMILES notation for 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid?
The canonical SMILES for 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid is [H]/N=C/C(=C(/OCCCCC=C)C(=O)Nc1cccc(Cl)c1)N1CCN(S(=O)O)CC1.
What is the InChIKey of 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid?
The InChIKey is YEHQOYHDGZLYCZ-ILHWUOQFSA-N. The full InChI is InChI=1S/C20H27ClN4O4S/c1-2-3-4-5-13-29-19(20(26)23-17-8-6-7-16(21)14-17)18(15-22)24-9-11-25(12-10-24)30(27)28/h2,6-8,14-15,22H,1,3-5,9-13H2,(H,23,26)(H,27,28)/b19-18-,22-15+.
What are the key properties of 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid?
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid has a molecular weight of 454.98 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinic acid is sourced from PubChem (CID 145478252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).