6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one

C28H33Br2ClN4O3S — CID 118042845

IUPAC6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C4CCCCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C28H33Br2ClN4O3S/c1-2-39(37,38)25-9-8-20(31)14-19(25)16-35-18-32-27-22(28(35)36)15-24(29)23(26(27)30)17-33-10-12-34(13-11-33)21-6-4-3-5-7-21/h8-9,14-15,18,21H,2-7,10-13,16-17H2,1H3
InChIKeyFFKWRZDJJDKNPS-UHFFFAOYSA-N
MW700.93 g/mol
LogP5.87
Rot. Bonds7

About 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one

6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 118042845) has the molecular formula C28H33Br2ClN4O3S and a molecular weight of 700.93 g/mol. Its IUPAC name is 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID118042845
Molecular FormulaC28H33Br2ClN4O3S
Molecular Weight700.93 g/mol
Exact Mass698.03
IUPAC Name6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C4CCCCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C28H33Br2ClN4O3S/c1-2-39(37,38)25-9-8-20(31)14-19(25)16-35-18-32-27-22(28(35)36)15-24(29)23(26(27)30)17-33-10-12-34(13-11-33)21-6-4-3-5-7-21/h8-9,14-15,18,21H,2-7,10-13,16-17H2,1H3
InChIKeyFFKWRZDJJDKNPS-UHFFFAOYSA-N
XLogP5.87
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one (CID 118042845) is 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Br)c(CN3CCN(C4CCCCC4)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is FFKWRZDJJDKNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Br2ClN4O3S/c1-2-39(37,38)25-9-8-20(31)14-19(25)16-35-18-32-27-22(28(35)36)15-24(29)23(26(27)30)17-33-10-12-34(13-11-33)21-6-4-3-5-7-21/h8-9,14-15,18,21H,2-7,10-13,16-17H2,1H3.
What are the key properties of 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 700.93 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 118042845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).