N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide

C25H27ClFN3O5S — CID 22430085

IUPACN-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
SMILESO=C(Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F
InChIInChI=1S/C25H27ClFN3O5S/c26-17-11-12-21(20(27)15-17)28-23(31)16-30-22-10-5-4-9-19(22)24(32)29(25(30)33)13-6-14-36(34,35)18-7-2-1-3-8-18/h4-5,9-12,15,18H,1-3,6-8,13-14,16H2,(H,28,31)
InChIKeyPDOXUZLAINFYKO-UHFFFAOYSA-N
MW536.03 g/mol
LogP3.73
Rot. Bonds8

About N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 22430085) has the molecular formula C25H27ClFN3O5S and a molecular weight of 536.03 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
PubChem CID22430085
Molecular FormulaC25H27ClFN3O5S
Molecular Weight536.03 g/mol
Exact Mass535.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide
SMILESO=C(Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F
InChIInChI=1S/C25H27ClFN3O5S/c26-17-11-12-21(20(27)15-17)28-23(31)16-30-22-10-5-4-9-19(22)24(32)29(25(30)33)13-6-14-36(34,35)18-7-2-1-3-8-18/h4-5,9-12,15,18H,1-3,6-8,13-14,16H2,(H,28,31)
InChIKeyPDOXUZLAINFYKO-UHFFFAOYSA-N
XLogP3.73
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046805
5-[1-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-propan-2-ylpentanamide
CID 50762906
2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide
CID 15989510
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2-fluorophenyl)acetamide
CID 46925448
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(2-chlorophenyl)methyl]butanamide
CID 46247660
5-[1-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(thiophen-2-ylmethyl)pentanamide
CID 50742864
2-(3-butyl-2,4-dioxoquinazolin-1-yl)-N-(4-fluoro-2-methylphenyl)acetamide
CID 45030686
2-(3-butyl-2,4-dioxoquinazolin-1-yl)-N-(3,4-difluorophenyl)acetamide
CID 45030691
N-(4-chloro-2-fluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 53365739
4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-cyclopentylbutanamide
CID 155322951
4-[1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-[(4-methylphenyl)methyl]butanamide
CID 46247817
N-[5-chloro-2-(dimethylamino)phenyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 55432797

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide (CID 22430085) is N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide is O=C(Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
The InChIKey is PDOXUZLAINFYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O5S/c26-17-11-12-21(20(27)15-17)28-23(31)16-30-22-10-5-4-9-19(22)24(32)29(25(30)33)13-6-14-36(34,35)18-7-2-1-3-8-18/h4-5,9-12,15,18H,1-3,6-8,13-14,16H2,(H,28,31).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 536.03 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 22430085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).