N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide

C25H21N3O4S — CID 57383002

IUPACN-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1
InChIInChI=1S/C25H21N3O4S/c29-24(28-16-25(30,17-28)20-8-2-1-3-9-20)19-11-13-21(14-12-19)27-33(31,32)22-10-4-6-18-7-5-15-26-23(18)22/h1-15,27,30H,16-17H2
InChIKeyDJGJQGXVWAMSCJ-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.38
Rot. Bonds5

About N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide

N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide (PubChem CID 57383002) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
PubChem CID57383002
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC NameN-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1
InChIInChI=1S/C25H21N3O4S/c29-24(28-16-25(30,17-28)20-8-2-1-3-9-20)19-11-13-21(14-12-19)27-33(31,32)22-10-4-6-18-7-5-15-26-23(18)22/h1-15,27,30H,16-17H2
InChIKeyDJGJQGXVWAMSCJ-UHFFFAOYSA-N
XLogP3.38
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide (CID 57383002) is N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(c2ccccc2)C1.
What is the InChIKey of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is DJGJQGXVWAMSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c29-24(28-16-25(30,17-28)20-8-2-1-3-9-20)19-11-13-21(14-12-19)27-33(31,32)22-10-4-6-18-7-5-15-26-23(18)22/h1-15,27,30H,16-17H2.
What are the key properties of N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 459.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxy-3-phenylazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57383002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).