3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one

C28H32ClF3N4O4S — CID 118042883

IUPAC3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(C4CCOCC4)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C28H32ClF3N4O4S/c1-2-41(38,39)26-4-3-21(29)13-20(26)17-36-18-33-25-14-19(24(28(30,31)32)15-23(25)27(36)37)16-34-7-9-35(10-8-34)22-5-11-40-12-6-22/h3-4,13-15,18,22H,2,5-12,16-17H2,1H3
InChIKeyYKOVCSJSFQPTNS-UHFFFAOYSA-N
MW613.10 g/mol
LogP4.21
Rot. Bonds7

About 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one

3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042883) has the molecular formula C28H32ClF3N4O4S and a molecular weight of 613.10 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042883
Molecular FormulaC28H32ClF3N4O4S
Molecular Weight613.10 g/mol
Exact Mass612.18
IUPAC Name3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(C4CCOCC4)CC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C28H32ClF3N4O4S/c1-2-41(38,39)26-4-3-21(29)13-20(26)17-36-18-33-25-14-19(24(28(30,31)32)15-23(25)27(36)37)16-34-7-9-35(10-8-34)22-5-11-40-12-6-22/h3-4,13-15,18,22H,2,5-12,16-17H2,1H3
InChIKeyYKOVCSJSFQPTNS-UHFFFAOYSA-N
XLogP4.21
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.10
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042883) is 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(C4CCOCC4)CC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is YKOVCSJSFQPTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N4O4S/c1-2-41(38,39)26-4-3-21(29)13-20(26)17-36-18-33-25-14-19(24(28(30,31)32)15-23(25)27(36)37)16-34-7-9-35(10-8-34)22-5-11-40-12-6-22/h3-4,13-15,18,22H,2,5-12,16-17H2,1H3.
What are the key properties of 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 613.10 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).