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

C20H26ClN4O4S- — CID 145478251

IUPAC4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
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)/p-1/b19-18-,22-15+
InChIKeyYEHQOYHDGZLYCZ-ILHWUOQFSA-M
MW453.97 g/mol
LogP2.92
Rot. Bonds11

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

4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate (PubChem CID 145478251) has the molecular formula C20H26ClN4O4S- and a molecular weight of 453.97 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-sulfinate.

Molecular Properties

Compound Name4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
PubChem CID145478251
Molecular FormulaC20H26ClN4O4S-
Molecular Weight453.97 g/mol
Exact Mass453.14
IUPAC Name4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate
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)/p-1/b19-18-,22-15+
InChIKeyYEHQOYHDGZLYCZ-ILHWUOQFSA-M
XLogP2.92
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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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-sulfinate?
The IUPAC name of 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate (CID 145478251) is 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate.
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-sulfinate?
The canonical SMILES for 4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate 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-sulfinate?
The InChIKey is YEHQOYHDGZLYCZ-ILHWUOQFSA-M. 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)/p-1/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-sulfinate?
4-[(Z)-4-(3-chloroanilino)-3-hex-5-enoxy-1-imino-4-oxobut-2-en-2-yl]piperazine-1-sulfinate has a molecular weight of 453.97 g/mol, XLogP of 2.92, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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-sulfinate is sourced from PubChem (CID 145478251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).