4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid

C23H24BrClN4O5S — CID 122504995

IUPAC4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(C(=O)O)CC3)c(Br)cc2c1=O
InChIInChI=1S/C23H24BrClN4O5S/c1-2-35(33,34)21-4-3-17(25)9-16(21)13-29-14-26-20-10-15(19(24)11-18(20)22(29)30)12-27-5-7-28(8-6-27)23(31)32/h3-4,9-11,14H,2,5-8,12-13H2,1H3,(H,31,32)
InChIKeyCJRCTDZPLBQGCY-UHFFFAOYSA-N
MW583.89 g/mol
LogP3.45
Rot. Bonds6

About 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid

4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 122504995) has the molecular formula C23H24BrClN4O5S and a molecular weight of 583.89 g/mol. Its IUPAC name is 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
PubChem CID122504995
Molecular FormulaC23H24BrClN4O5S
Molecular Weight583.89 g/mol
Exact Mass582.03
IUPAC Name4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(C(=O)O)CC3)c(Br)cc2c1=O
InChIInChI=1S/C23H24BrClN4O5S/c1-2-35(33,34)21-4-3-17(25)9-16(21)13-29-14-26-20-10-15(19(24)11-18(20)22(29)30)12-27-5-7-28(8-6-27)23(31)32/h3-4,9-11,14H,2,5-8,12-13H2,1H3,(H,31,32)
InChIKeyCJRCTDZPLBQGCY-UHFFFAOYSA-N
XLogP3.45
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.89
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(furan-3-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-one
CID 147933040
6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 160634346
tert-butyl N-[(3R)-1-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]pyrrolidin-3-yl]carbamate
CID 122505168
4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
tert-butyl 4-[[6,8-dibromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylate
CID 118043088
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one
CID 122519003
4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2,4-dioxo-1H-quinazolin-8-yl]methyl]piperazine-1-carboxylic acid
CID 122552797
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(3-piperidin-1-ylazetidin-1-yl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
CID 122504874
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 122505082
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505159

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid (CID 122504995) is 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2cc(CN3CCN(C(=O)O)CC3)c(Br)cc2c1=O.
What is the InChIKey of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is CJRCTDZPLBQGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O5S/c1-2-35(33,34)21-4-3-17(25)9-16(21)13-29-14-26-20-10-15(19(24)11-18(20)22(29)30)12-27-5-7-28(8-6-27)23(31)32/h3-4,9-11,14H,2,5-8,12-13H2,1H3,(H,31,32).
What are the key properties of 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid?
4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 583.89 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-bromo-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxoquinazolin-7-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122504995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).