N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide

C19H18F3N3O4S — CID 155434769

IUPACN-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F
InChIInChI=1S/C19H18F3N3O4S/c1-4-7-30(27,28)24-13-8-11(20)16(21)18(17(13)22)29-14-6-5-12-15(10(14)2)19(26)25(3)9-23-12/h5-6,8-9,24H,4,7H2,1-3H3
InChIKeyIUHWLFLUDPGADN-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.60
Rot. Bonds6

About N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide

N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide (PubChem CID 155434769) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide
PubChem CID155434769
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC NameN-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F
InChIInChI=1S/C19H18F3N3O4S/c1-4-7-30(27,28)24-13-8-11(20)16(21)18(17(13)22)29-14-6-5-12-15(10(14)2)19(26)25(3)9-23-12/h5-6,8-9,24H,4,7H2,1-3H3
InChIKeyIUHWLFLUDPGADN-UHFFFAOYSA-N
XLogP3.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]propane-1-sulfonamide;bis(N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-3-fluoropropane-1-sulfonamide);N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide;N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]-3-fluoropropane-1-sulfonamide;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoropropane-1-sulfonamide;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]propane-1-sulfonamide;N-[3-chloro-4-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-5-fluoro-2-pyridinyl]propane-1-sulfonamide;N-[3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2,4-difluorophenyl]propane-1-sulfonamide
CID 161205199
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropropane-1-sulfonamide
CID 155434774
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]butane-2-sulfonamide;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4,5-difluorophenyl]propane-1-sulfonamide;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoropropane-1-sulfonamide;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-5-fluorophenyl]propane-1-sulfonamide;N-[5-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2-fluorophenyl]propane-1-sulfonamide;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)sulfanyl-4-fluorophenyl]propane-1-sulfonamide;N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4-difluorophenyl]propane-1-sulfonamide;N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2-fluorophenyl]propane-1-sulfonamide;N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide
CID 167558889
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
CID 155434738
[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate
CID 155434902
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-fluorophenyl]benzenesulfonamide;N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-1-cyclopropylmethanesulfonamide;N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]ethanesulfonamide;N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-methylpropane-1-sulfonamide;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]propane-1-sulfonamide;N-[3-chloro-4-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2-pyridinyl]propane-1-sulfonamide;6-[2-chloro-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluoroanilino]-3,5-dimethyl-4-oxoquinazoline;N-[2-chloro-4-fluoro-3-[[5-methyl-4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-6-yl]amino]phenyl]propane-1-sulfonamide;N-[2,5-dichloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide;N-[3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-2-fluoro-5-methylphenyl]propane-1-sulfonamide
CID 167677827
tert-butyl-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]carbamic acid;N-[2-chloro-3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl]-3-fluoroazetidine-1-sulfonamide
CID 175880852
6-[2-fluoro-5-methyl-3-(propylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155747841
6-[(3,5-difluoro-2-methyl-4-pyridinyl)amino]-3,5-dimethylquinazolin-4-one
CID 155747852
(3R)-N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4,5-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 165149911

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide (CID 155434769) is N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F.
What is the InChIKey of N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide?
The InChIKey is IUHWLFLUDPGADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-4-7-30(27,28)24-13-8-11(20)16(21)18(17(13)22)29-14-6-5-12-15(10(14)2)19(26)25(3)9-23-12/h5-6,8-9,24H,4,7H2,1-3H3.
What are the key properties of N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide?
N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide has a molecular weight of 441.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-4-oxoquinazolin-6-yl)oxy-2,4,5-trifluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 155434769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).