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

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Related Compounds

3-(5-Chloro-2-ethylsulfonylanilino)-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042894
3-(5-Chloro-2-ethylsulfonylanilino)-7-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042936
US10005739, Example 231
CID 118042966
US10005739, Example 239
CID 118042971
3-(5-Chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
CID 122504865
US10005739, Example 194
CID 122505140
N-[(3R)-1-[[6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 118042933
6-Bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 118042992
US10005739, Example 450
CID 118042995
US10005739, Example 441
CID 118043070
US10005739, Example 400
CID 118043071
US10005739, Example 457
CID 118043076

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).