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

C22H22BrClF3N5O5S2 — CID 122505023

IUPAC6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(S(=O)(=O)C(F)(F)F)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H22BrClF3N5O5S2/c1-2-38(34,35)20-4-3-15(24)10-19(20)29-32-13-28-18-9-14(17(23)11-16(18)21(32)33)12-30-5-7-31(8-6-30)39(36,37)22(25,26)27/h3-4,9-11,13,29H,2,5-8,12H2,1H3
InChIKeyMURWFAGVRGXBMM-UHFFFAOYSA-N
MW672.93 g/mol
LogP3.45
Rot. Bonds7

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

6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one (PubChem CID 122505023) has the molecular formula C22H22BrClF3N5O5S2 and a molecular weight of 672.93 g/mol. Its IUPAC name is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
PubChem CID122505023
Molecular FormulaC22H22BrClF3N5O5S2
Molecular Weight672.93 g/mol
Exact Mass670.99
IUPAC Name6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(S(=O)(=O)C(F)(F)F)CC3)c(Br)cc2c1=O
InChIInChI=1S/C22H22BrClF3N5O5S2/c1-2-38(34,35)20-4-3-15(24)10-19(20)29-32-13-28-18-9-14(17(23)11-16(18)21(32)33)12-30-5-7-31(8-6-30)39(36,37)22(25,26)27/h3-4,9-11,13,29H,2,5-8,12H2,1H3
InChIKeyMURWFAGVRGXBMM-UHFFFAOYSA-N
XLogP3.45
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.93
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one (CID 122505023) is 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCN(S(=O)(=O)C(F)(F)F)CC3)c(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
The InChIKey is MURWFAGVRGXBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClF3N5O5S2/c1-2-38(34,35)20-4-3-15(24)10-19(20)29-32-13-28-18-9-14(17(23)11-16(18)21(32)33)12-30-5-7-31(8-6-30)39(36,37)22(25,26)27/h3-4,9-11,13,29H,2,5-8,12H2,1H3.
What are the key properties of 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one?
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one has a molecular weight of 672.93 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 122505023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).