N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide

C25H21FN4O3S — CID 5347362

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H21FN4O3S/c1-18-7-13-22(14-8-18)34(32,33)30(23-6-2-4-20-5-3-15-27-25(20)23)17-24(31)29-28-16-19-9-11-21(26)12-10-19/h2-16H,17H2,1H3,(H,29,31)/b28-16+
InChIKeyHYXIGUAUIYZRCA-LQKURTRISA-N
MW476.53 g/mol
LogP4.03
Rot. Bonds7

About N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide

N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide (PubChem CID 5347362) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide
PubChem CID5347362
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2cccc3cccnc23)cc1
InChIInChI=1S/C25H21FN4O3S/c1-18-7-13-22(14-8-18)34(32,33)30(23-6-2-4-20-5-3-15-27-25(20)23)17-24(31)29-28-16-19-9-11-21(26)12-10-19/h2-16H,17H2,1H3,(H,29,31)/b28-16+
InChIKeyHYXIGUAUIYZRCA-LQKURTRISA-N
XLogP4.03
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide (CID 5347362) is N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
The InChIKey is HYXIGUAUIYZRCA-LQKURTRISA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-18-7-13-22(14-8-18)34(32,33)30(23-6-2-4-20-5-3-15-27-25(20)23)17-24(31)29-28-16-19-9-11-21(26)12-10-19/h2-16H,17H2,1H3,(H,29,31)/b28-16+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide?
N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide has a molecular weight of 476.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-quinolin-8-ylamino]acetamide is sourced from PubChem (CID 5347362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).