6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one

C27H33BrClN5O3S — CID 122504861

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C4CCCCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C27H33BrClN5O3S/c1-2-38(36,37)26-9-8-20(29)15-25(26)31-34-18-30-24-14-19(23(28)16-22(24)27(34)35)17-32-10-12-33(13-11-32)21-6-4-3-5-7-21/h8-9,14-16,18,21,31H,2-7,10-13,17H2,1H3
InChIKeyYULPFDWIKAAOPB-UHFFFAOYSA-N
MW623.02 g/mol
LogP4.93
Rot. Bonds7

About 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one (PubChem CID 122504861) has the molecular formula C27H33BrClN5O3S and a molecular weight of 623.02 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one
PubChem CID122504861
Molecular FormulaC27H33BrClN5O3S
Molecular Weight623.02 g/mol
Exact Mass621.12
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C4CCCCC4)CC3)c(Br)cc2c1=O
InChIInChI=1S/C27H33BrClN5O3S/c1-2-38(36,37)26-9-8-20(29)15-25(26)31-34-18-30-24-14-19(23(28)16-22(24)27(34)35)17-32-10-12-33(13-11-32)21-6-4-3-5-7-21/h8-9,14-16,18,21,31H,2-7,10-13,17H2,1H3
InChIKeyYULPFDWIKAAOPB-UHFFFAOYSA-N
XLogP4.93
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.02
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one (CID 122504861) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(C4CCCCC4)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
The InChIKey is YULPFDWIKAAOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrClN5O3S/c1-2-38(36,37)26-9-8-20(29)15-25(26)31-34-18-30-24-14-19(23(28)16-22(24)27(34)35)17-32-10-12-33(13-11-32)21-6-4-3-5-7-21/h8-9,14-16,18,21,31H,2-7,10-13,17H2,1H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one has a molecular weight of 623.02 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[(4-cyclohexylpiperazin-1-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 122504861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).