2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one

C22H24FN5O4S — CID 135891582

IUPAC2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H24FN5O4S/c1-26(14-20-24-19-5-3-2-4-18(19)22(30)25-20)15-21(29)27-10-12-28(13-11-27)33(31,32)17-8-6-16(23)7-9-17/h2-9H,10-15H2,1H3,(H,24,25,30)
InChIKeyOELZPCINYMCJLE-UHFFFAOYSA-N
MW473.53 g/mol
LogP1.03
Rot. Bonds6

About 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one

2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one (PubChem CID 135891582) has the molecular formula C22H24FN5O4S and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
PubChem CID135891582
Molecular FormulaC22H24FN5O4S
Molecular Weight473.53 g/mol
Exact Mass473.15
IUPAC Name2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one
SMILESCN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H24FN5O4S/c1-26(14-20-24-19-5-3-2-4-18(19)22(30)25-20)15-21(29)27-10-12-28(13-11-27)33(31,32)17-8-6-16(23)7-9-17/h2-9H,10-15H2,1H3,(H,24,25,30)
InChIKeyOELZPCINYMCJLE-UHFFFAOYSA-N
XLogP1.03
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3H-quinazolin-4-one
CID 135799534
2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135718628
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 135952221
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8760904
2-[3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135781225
N-(2-fluorophenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135473828
2-[[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]methyl]-3H-quinazolin-4-one
CID 135569895
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135715086
2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135535633

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one (CID 135891582) is 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one is CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
The InChIKey is OELZPCINYMCJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S/c1-26(14-20-24-19-5-3-2-4-18(19)22(30)25-20)15-21(29)27-10-12-28(13-11-27)33(31,32)17-8-6-16(23)7-9-17/h2-9H,10-15H2,1H3,(H,24,25,30).
What are the key properties of 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one?
2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one has a molecular weight of 473.53 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methylamino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135891582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).