N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide

C19H19FN4O4S — CID 166169084

IUPACN-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide
SMILESNc1c(NS(=O)(=O)C2CCCC2)ccc(F)c1Oc1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C19H19FN4O4S/c20-14-6-8-16(24-29(26,27)12-3-1-2-4-12)17(21)18(14)28-11-5-7-15-13(9-11)19(25)23-10-22-15/h5-10,12,24H,1-4,21H2,(H,22,23,25)
InChIKeyAIVVBPPUBQJZFR-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.12
Rot. Bonds5

About N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide

N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide (PubChem CID 166169084) has the molecular formula C19H19FN4O4S and a molecular weight of 418.45 g/mol. Its IUPAC name is N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide.

Molecular Properties

Compound NameN-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide
PubChem CID166169084
Molecular FormulaC19H19FN4O4S
Molecular Weight418.45 g/mol
Exact Mass418.11
IUPAC NameN-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide
SMILESNc1c(NS(=O)(=O)C2CCCC2)ccc(F)c1Oc1ccc2nc[nH]c(=O)c2c1
InChIInChI=1S/C19H19FN4O4S/c20-14-6-8-16(24-29(26,27)12-3-1-2-4-12)17(21)18(14)28-11-5-7-15-13(9-11)19(25)23-10-22-15/h5-10,12,24H,1-4,21H2,(H,22,23,25)
InChIKeyAIVVBPPUBQJZFR-UHFFFAOYSA-N
XLogP3.12
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyano-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide
CID 167237457
6-amino-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile
CID 167237494
N-[2-cyano-4-fluoro-3-[3-[(3R)-1-oxa-8-azaspiro[4.5]decan-3-yl]-4-oxoquinazolin-6-yl]oxyphenyl]cyclopropanesulfonamide
CID 177011636
6-[[(2R)-pyrrolidin-2-yl]methoxy]-3H-quinazolin-4-one
CID 141117646
N-[2,4-difluoro-3-(5-isocyano-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclohexanesulfonamide
CID 88580347
6-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)-3-fluoro-2-[(4-oxo-3H-quinazolin-6-yl)oxy]benzonitrile;ethane;3-methyl-1-oxa-8-azaspiro[4.5]decane;molecular hydrogen
CID 177012096
N-[3-[6-[2-cyano-3-[[cyclopentyl(dihydroxy)-λ4-sulfanyl]amino]-6-fluorophenoxy]-4-oxoquinazolin-3-yl]propyl]-N-methylacetamide
CID 164529522
5-oxo-1-(4-oxo-3H-quinazolin-6-yl)pyrrolidine-3-sulfonamide
CID 168718778
N-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]piperidine-4-sulfonamide
CID 167484148
N-(2-amino-4-methylphenyl)cyclopentanesulfonamide
CID 105360548
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]cyclobutanesulfonamide
CID 135248904
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]cyclopentanesulfonamide
CID 127047243

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide?
The IUPAC name of N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide (CID 166169084) is N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide.
What is the SMILES notation for N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide?
The canonical SMILES for N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide is Nc1c(NS(=O)(=O)C2CCCC2)ccc(F)c1Oc1ccc2nc[nH]c(=O)c2c1.
What is the InChIKey of N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide?
The InChIKey is AIVVBPPUBQJZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4S/c20-14-6-8-16(24-29(26,27)12-3-1-2-4-12)17(21)18(14)28-11-5-7-15-13(9-11)19(25)23-10-22-15/h5-10,12,24H,1-4,21H2,(H,22,23,25).
What are the key properties of N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide?
N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide has a molecular weight of 418.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-fluoro-3-[(4-oxo-3H-quinazolin-6-yl)oxy]phenyl]cyclopentanesulfonamide is sourced from PubChem (CID 166169084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).