N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide

C26H23N3O4S — CID 57383377

IUPACN-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C26H23N3O4S/c30-25(29-17-26(31,18-29)16-19-6-2-1-3-7-19)21-11-13-22(14-12-21)28-34(32,33)23-10-4-8-20-9-5-15-27-24(20)23/h1-15,28,31H,16-18H2
InChIKeyLBPCXFWYJJZAOO-UHFFFAOYSA-N
MW473.55 g/mol
LogP3.47
Rot. Bonds6

About N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide

N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide (PubChem CID 57383377) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
PubChem CID57383377
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1
InChIInChI=1S/C26H23N3O4S/c30-25(29-17-26(31,18-29)16-19-6-2-1-3-7-19)21-11-13-22(14-12-21)28-34(32,33)23-10-4-8-20-9-5-15-27-24(20)23/h1-15,28,31H,16-18H2
InChIKeyLBPCXFWYJJZAOO-UHFFFAOYSA-N
XLogP3.47
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide (CID 57383377) is N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(Cc2ccccc2)C1.
What is the InChIKey of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is LBPCXFWYJJZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c30-25(29-17-26(31,18-29)16-19-6-2-1-3-7-19)21-11-13-22(14-12-21)28-34(32,33)23-10-4-8-20-9-5-15-27-24(20)23/h1-15,28,31H,16-18H2.
What are the key properties of N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 473.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57383377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).