1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

C19H20BrN3O3S — CID 46077889

IUPAC1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCc1cccc2c1NC1(CCN(S(=O)(=O)c3ccc(Br)cc3)CC1)NC2=O
InChIInChI=1S/C19H20BrN3O3S/c1-13-3-2-4-16-17(13)21-19(22-18(16)24)9-11-23(12-10-19)27(25,26)15-7-5-14(20)6-8-15/h2-8,21H,9-12H2,1H3,(H,22,24)
InChIKeyFXNLDGMLFNWZGW-UHFFFAOYSA-N
MW450.36 g/mol
LogP3.09
Rot. Bonds2

About 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one

1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (PubChem CID 46077889) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
PubChem CID46077889
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
SMILESCc1cccc2c1NC1(CCN(S(=O)(=O)c3ccc(Br)cc3)CC1)NC2=O
InChIInChI=1S/C19H20BrN3O3S/c1-13-3-2-4-16-17(13)21-19(22-18(16)24)9-11-23(12-10-19)27(25,26)15-7-5-14(20)6-8-15/h2-8,21H,9-12H2,1H3,(H,22,24)
InChIKeyFXNLDGMLFNWZGW-UHFFFAOYSA-N
XLogP3.09
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-1'-(2-methylpropyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875634
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
1'-[(2,4-dimethoxyphenyl)methyl]-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875635
3-(4-bromophenyl)-8-(2,5-dimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029837
8-(4-bromophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565094
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
2-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-3-methylpyridine
CID 68549920
1-(4-bromophenyl)sulfonyl-4-(6-methyl-2-pyridinyl)piperazine
CID 3264362
3-(4-bromophenyl)-8-(2,4,6-trimethylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029834
8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029773
1-(4-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 2128103
1'-ethylsulfonyl-6-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 24716900

Frequently Asked Questions

What is the IUPAC name of 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one (CID 46077889) is 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is Cc1cccc2c1NC1(CCN(S(=O)(=O)c3ccc(Br)cc3)CC1)NC2=O.
What is the InChIKey of 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
The InChIKey is FXNLDGMLFNWZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c1-13-3-2-4-16-17(13)21-19(22-18(16)24)9-11-23(12-10-19)27(25,26)15-7-5-14(20)6-8-15/h2-8,21H,9-12H2,1H3,(H,22,24).
What are the key properties of 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one?
1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one has a molecular weight of 450.36 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-bromophenyl)sulfonyl-8-methylspiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one is sourced from PubChem (CID 46077889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).