[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate

C20H19ClF2N4O5S — CID 155434902

IUPAC[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate
SMILESCc1c(Nc2c(F)ccc(OC(=O)NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19ClF2N4O5S/c1-11-13(5-6-14-16(11)19(28)27(2)10-24-14)25-18-12(23)4-7-15(17(18)21)32-20(29)26-33(30,31)9-3-8-22/h4-7,10,25H,3,8-9H2,1-2H3,(H,26,29)
InChIKeyJGXQUFGVDPBXDH-UHFFFAOYSA-N
MW500.91 g/mol
LogP3.56
Rot. Bonds7

About [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate

[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate (PubChem CID 155434902) has the molecular formula C20H19ClF2N4O5S and a molecular weight of 500.91 g/mol. Its IUPAC name is [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate.

Molecular Properties

Compound Name[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate
PubChem CID155434902
Molecular FormulaC20H19ClF2N4O5S
Molecular Weight500.91 g/mol
Exact Mass500.07
IUPAC Name[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate
SMILESCc1c(Nc2c(F)ccc(OC(=O)NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12
InChIInChI=1S/C20H19ClF2N4O5S/c1-11-13(5-6-14-16(11)19(28)27(2)10-24-14)25-18-12(23)4-7-15(17(18)21)32-20(29)26-33(30,31)9-3-8-22/h4-7,10,25H,3,8-9H2,1-2H3,(H,26,29)
InChIKeyJGXQUFGVDPBXDH-UHFFFAOYSA-N
XLogP3.56
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.91
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate with MolForge

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Related Compounds

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-[(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-fluorophenyl]-3-(difluoromethoxy)azetidine-1-sulfonamide
CID 165149937
N-[2-chloro-3-[(5-chloro-3-methyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]propane-1-sulfonamide
CID 177377258
6-[2-chloro-3-[[ethyl(methyl)amino]sulfanylamino]-6-fluoroanilino]-3,5-dimethylquinazolin-4-one
CID 155747846
6-[2-chloro-6-fluoro-3-(pyrrolidin-1-ylsulfanylamino)anilino]-3,5-dimethylquinazolin-4-one
CID 155443806
6-(3-amino-2,6-difluoroanilino)-3,5-dimethylquinazolin-4-one
CID 165149864
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl]-2-azabicyclo[2.2.1]heptane-2-sulfonamide
CID 165149996
N-[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
CID 155434738
N-[4-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-3,5-difluoro-2-pyridinyl]-3-fluoro-N-(2-trimethylsilylethoxymethyl)propane-1-sulfonamide
CID 155656243
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
5-chloro-6-[2-chloro-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluoroanilino]-3-methyl-4-oxoquinazoline
CID 165149899

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate?
The IUPAC name of [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate (CID 155434902) is [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate.
What is the SMILES notation for [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate?
The canonical SMILES for [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate is Cc1c(Nc2c(F)ccc(OC(=O)NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12.
What is the InChIKey of [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate?
The InChIKey is JGXQUFGVDPBXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O5S/c1-11-13(5-6-14-16(11)19(28)27(2)10-24-14)25-18-12(23)4-7-15(17(18)21)32-20(29)26-33(30,31)9-3-8-22/h4-7,10,25H,3,8-9H2,1-2H3,(H,26,29).
What are the key properties of [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate?
[2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate has a molecular weight of 500.91 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[(3,5-dimethyl-4-oxoquinazolin-6-yl)amino]-4-fluorophenyl] N-(3-fluoropropylsulfonyl)carbamate is sourced from PubChem (CID 155434902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).