7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

C27H22ClF3N6O4S — CID 172537807

IUPAC7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
SMILES[H]N=S(C)(=O)c1ccc(Cl)c(-c2cc(OC)c3c(=O)n(Cc4ncn(C)n4)c(=O)n(Cc4cc(F)c(F)c(F)c4)c3c2)c1
InChIInChI=1S/C27H22ClF3N6O4S/c1-35-13-33-23(34-35)12-37-26(38)24-21(36(27(37)39)11-14-6-19(29)25(31)20(30)7-14)8-15(9-22(24)41-2)17-10-16(42(3,32)40)4-5-18(17)28/h4-10,13,32H,11-12H2,1-3H3
InChIKeyKFHVIGWNIOFBBG-UHFFFAOYSA-N
MW619.03 g/mol
LogP4.17
Rot. Bonds7

About 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione

7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (PubChem CID 172537807) has the molecular formula C27H22ClF3N6O4S and a molecular weight of 619.03 g/mol. Its IUPAC name is 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
PubChem CID172537807
Molecular FormulaC27H22ClF3N6O4S
Molecular Weight619.03 g/mol
Exact Mass618.11
IUPAC Name7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
SMILES[H]N=S(C)(=O)c1ccc(Cl)c(-c2cc(OC)c3c(=O)n(Cc4ncn(C)n4)c(=O)n(Cc4cc(F)c(F)c(F)c4)c3c2)c1
InChIInChI=1S/C27H22ClF3N6O4S/c1-35-13-33-23(34-35)12-37-26(38)24-21(36(27(37)39)11-14-6-19(29)25(31)20(30)7-14)8-15(9-22(24)41-2)17-10-16(42(3,32)40)4-5-18(17)28/h4-10,13,32H,11-12H2,1-3H3
InChIKeyKFHVIGWNIOFBBG-UHFFFAOYSA-N
XLogP4.17
TPSA124.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.03
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-[2-chloro-5-(hydroxymethyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172538036
7-(2-chloro-5-dimethylphosphorylphenyl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172537823
4-chloro-3-[5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]quinazolin-7-yl]benzonitrile
CID 172538089
7-(6-chloroquinolin-5-yl)-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172537974
4-chloro-3-[6-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[3,2-d]pyrimidin-7-yl]benzonitrile
CID 172537731
4-chloro-3-[12-[(1-methyl-1,2,4-triazol-3-yl)methyl]-11,13-dioxo-10-[(3,4,5-trifluorophenyl)methyl]-3,4,6,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-7-yl]benzonitrile
CID 172537924
4-chloro-3-[6-[(3-chloro-4,5-difluorophenyl)methyl]-8-[(1-methyl-1,2,4-triazol-3-yl)methyl]-7,9-dioxo-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
CID 172537774
7-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[(3-chloro-4,5-difluorophenyl)methyl]-6-methyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrido[4,3-d]pyrimidine-2,4,5-trione
CID 172537752
7-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidine-2,4-dione
CID 172538030
7-[5-[2-[(3S)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-2-chlorophenyl]-3-(5-chloro-3-pyridinyl)-5-methoxy-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione
CID 172537593
4-chloro-3-[7,9-dioxo-8-(pyrimidin-2-ylmethyl)-6-[(3,4,5-trifluorophenyl)methyl]-2,3-dihydrofuro[2,3-f]quinazolin-4-yl]benzonitrile
CID 172537621
2-[6-(1,3-dihydroisoindol-2-yl)-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-5-[(3,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]acetonitrile
CID 176510486

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?
The IUPAC name of 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione (CID 172537807) is 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is [H]N=S(C)(=O)c1ccc(Cl)c(-c2cc(OC)c3c(=O)n(Cc4ncn(C)n4)c(=O)n(Cc4cc(F)c(F)c(F)c4)c3c2)c1.
What is the InChIKey of 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?
The InChIKey is KFHVIGWNIOFBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6O4S/c1-35-13-33-23(34-35)12-37-26(38)24-21(36(27(37)39)11-14-6-19(29)25(31)20(30)7-14)8-15(9-22(24)41-2)17-10-16(42(3,32)40)4-5-18(17)28/h4-10,13,32H,11-12H2,1-3H3.
What are the key properties of 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione?
7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 619.03 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-5-(methylsulfonimidoyl)phenyl]-5-methoxy-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(3,4,5-trifluorophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 172537807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).