N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide

C25H21FN4O3S — CID 57382833

IUPACN-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Nc2ccccc2)C1
InChIInChI=1S/C25H21FN4O3S/c26-21-14-18(25(31)30-15-20(16-30)28-19-8-2-1-3-9-19)11-12-22(21)29-34(32,33)23-10-4-6-17-7-5-13-27-24(17)23/h1-14,20,28-29H,15-16H2
InChIKeyDZKHFVUOCMZLEU-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.11
Rot. Bonds6

About N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide

N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide (PubChem CID 57382833) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
PubChem CID57382833
Molecular FormulaC25H21FN4O3S
Molecular Weight476.53 g/mol
Exact Mass476.13
IUPAC NameN-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Nc2ccccc2)C1
InChIInChI=1S/C25H21FN4O3S/c26-21-14-18(25(31)30-15-20(16-30)28-19-8-2-1-3-9-19)11-12-22(21)29-34(32,33)23-10-4-6-17-7-5-13-27-24(17)23/h1-14,20,28-29H,15-16H2
InChIKeyDZKHFVUOCMZLEU-UHFFFAOYSA-N
XLogP4.11
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide (CID 57382833) is N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CC(Nc2ccccc2)C1.
What is the InChIKey of N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide?
The InChIKey is DZKHFVUOCMZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c26-21-14-18(25(31)30-15-20(16-30)28-19-8-2-1-3-9-19)11-12-22(21)29-34(32,33)23-10-4-6-17-7-5-13-27-24(17)23/h1-14,20,28-29H,15-16H2.
What are the key properties of N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide?
N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide has a molecular weight of 476.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-anilinoazetidine-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57382833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).