2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one

C21H23BrN4O3S — CID 135941959

IUPAC2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESCc1cc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)ccc1Br
InChIInChI=1S/C21H23BrN4O3S/c1-14-13-16(7-8-18(14)22)30(28,29)26-11-9-25(10-12-26)15(2)20-23-19-6-4-3-5-17(19)21(27)24-20/h3-8,13,15H,9-12H2,1-2H3,(H,23,24,27)/t15-/m1/s1
InChIKeyUZQIDNJUEZYCDC-OAHLLOKOSA-N
MW491.41 g/mol
LogP3.06
Rot. Bonds4

About 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one

2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (PubChem CID 135941959) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
PubChem CID135941959
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Name2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one
SMILESCc1cc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)ccc1Br
InChIInChI=1S/C21H23BrN4O3S/c1-14-13-16(7-8-18(14)22)30(28,29)26-11-9-25(10-12-26)15(2)20-23-19-6-4-3-5-17(19)21(27)24-20/h3-8,13,15H,9-12H2,1-2H3,(H,23,24,27)/t15-/m1/s1
InChIKeyUZQIDNJUEZYCDC-OAHLLOKOSA-N
XLogP3.06
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one (CID 135941959) is 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is Cc1cc(S(=O)(=O)N2CCN([C@H](C)c3nc4ccccc4c(=O)[nH]3)CC2)ccc1Br.
What is the InChIKey of 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
The InChIKey is UZQIDNJUEZYCDC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-14-13-16(7-8-18(14)22)30(28,29)26-11-9-25(10-12-26)15(2)20-23-19-6-4-3-5-17(19)21(27)24-20/h3-8,13,15H,9-12H2,1-2H3,(H,23,24,27)/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one?
2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one has a molecular weight of 491.41 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135941959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).