N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide

C20H19ClF3N5O4S — CID 165149937

IUPACN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
SMILESCc1c(Nc2c(F)ccc(NS(=O)(=O)N3CC(OC(F)F)C3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19ClF3N5O4S/c1-10-13(5-6-14-16(10)19(30)28(2)9-25-14)26-18-12(22)3-4-15(17(18)21)27-34(31,32)29-7-11(8-29)33-20(23)24/h3-6,9,11,20,26-27H,7-8H2,1-2H3
InChIKeyMVGYFIHJKFZGMB-UHFFFAOYSA-N
MW517.92 g/mol
LogP3.36
Rot. Bonds7

About N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide

N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide (PubChem CID 165149937) has the molecular formula C20H19ClF3N5O4S and a molecular weight of 517.92 g/mol. Its IUPAC name is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
PubChem CID165149937
Molecular FormulaC20H19ClF3N5O4S
Molecular Weight517.92 g/mol
Exact Mass517.08
IUPAC NameN-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
SMILESCc1c(Nc2c(F)ccc(NS(=O)(=O)N3CC(OC(F)F)C3)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19ClF3N5O4S/c1-10-13(5-6-14-16(10)19(30)28(2)9-25-14)26-18-12(22)3-4-15(17(18)21)27-34(31,32)29-7-11(8-29)33-20(23)24/h3-6,9,11,20,26-27H,7-8H2,1-2H3
InChIKeyMVGYFIHJKFZGMB-UHFFFAOYSA-N
XLogP3.36
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 165149911
N-[2-chloro-4-fluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]piperidine-1-sulfonamide
CID 166885112
N-[5-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluorophenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 175428631
N-[2-chloro-4,5-difluoro-3-[(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-methoxypyrrolidine-1-sulfonamide
CID 175428732
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155443806
5-chloro-6-[2-chloro-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluoroanilino]-3-methyl-4-oxoquinazoline
CID 165149899
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 175428669
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-ethylpyrrolidine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 175794054
N-[2-chloro-4-fluoro-3-(5-fluoro-3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoroazetidine-1-sulfonamide
CID 165149868
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide?
The IUPAC name of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide (CID 165149937) is N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide?
The canonical SMILES for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide is Cc1c(Nc2c(F)ccc(NS(=O)(=O)N3CC(OC(F)F)C3)c2Cl)ccc2ncn(C)c(=O)c12.
What is the InChIKey of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide?
The InChIKey is MVGYFIHJKFZGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O4S/c1-10-13(5-6-14-16(10)19(30)28(2)9-25-14)26-18-12(22)3-4-15(17(18)21)27-34(31,32)29-7-11(8-29)33-20(23)24/h3-6,9,11,20,26-27H,7-8H2,1-2H3.
What are the key properties of N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide?
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide has a molecular weight of 517.92 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide is sourced from PubChem (CID 165149937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).