N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide

C25H23N3O4S — CID 67987515

IUPACN-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(C2=CC=CCC2)C1
InChIInChI=1S/C25H23N3O4S/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/h1-2,4-8,10-15,27,30H,3,9,16-17H2
InChIKeyYUPDZWSGRINXRS-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.50
Rot. Bonds5

About N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide

N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide (PubChem CID 67987515) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
PubChem CID67987515
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC NameN-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(C2=CC=CCC2)C1
InChIInChI=1S/C25H23N3O4S/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/h1-2,4-8,10-15,27,30H,3,9,16-17H2
InChIKeyYUPDZWSGRINXRS-UHFFFAOYSA-N
XLogP3.50
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

bis(N-[4-(piperazin-4-ium-1-carbonyl)phenyl]quinoline-8-sulfonamide);sulfate;trihydrate
CID 169133059
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-[4-[4-(2-chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90447659
N-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296511
[3-[4-hydroxy-1-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperidin-4-yl]phenyl]methanesulfinic acid
CID 174762281
N-[4-[4-(2-fluoro-3-iodobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 163609644
[1-[4-(quinolin-8-ylsulfonylamino)benzoyl]azetidin-3-yl] pyridine-2-carboxylate
CID 57383378
N-[4-[4-(2-ethylphenyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635273
N-[4-[4-(2,4-dichlorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634934
N-[4-[(8Z,10Z,12E)-8-(trifluoromethyl)-7-oxa-3-azaspiro[5.8]tetradeca-8,10,12-triene-3-carbonyl]phenyl]quinoline-8-sulfonamide
CID 146582637

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide (CID 67987515) is N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CC(O)(C2=CC=CCC2)C1.
What is the InChIKey of N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is YUPDZWSGRINXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/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/h1-2,4-8,10-15,27,30H,3,9,16-17H2.
What are the key properties of N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide?
N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 461.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclohexa-1,3-dien-1-yl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 67987515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).