8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C19H20BrN3O3S — CID 3250843

IUPAC8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(S(=O)(=O)c1cccc(Br)c1)CC2
InChIInChI=1S/C19H20BrN3O3S/c20-15-5-4-8-17(13-15)27(25,26)22-11-9-19(10-12-22)18(24)21-14-23(19)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,21,24)
InChIKeyITJLEDBBIDTFCX-UHFFFAOYSA-N
MW450.36 g/mol
LogP2.57
Rot. Bonds3

About 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 3250843) has the molecular formula C19H20BrN3O3S and a molecular weight of 450.36 g/mol. Its IUPAC name is 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID3250843
Molecular FormulaC19H20BrN3O3S
Molecular Weight450.36 g/mol
Exact Mass449.04
IUPAC Name8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(S(=O)(=O)c1cccc(Br)c1)CC2
InChIInChI=1S/C19H20BrN3O3S/c20-15-5-4-8-17(13-15)27(25,26)22-11-9-19(10-12-22)18(24)21-14-23(19)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,21,24)
InChIKeyITJLEDBBIDTFCX-UHFFFAOYSA-N
XLogP2.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-(3-fluorophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23853075
8-(2-chloro-6-methylphenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6737002
1-(3-bromophenyl)sulfonyl-4,4-diethylpiperidine
CID 63421307
1-(3-bromophenyl)sulfonyl-N,4-dimethylpiperidin-4-amine
CID 115304834
4-(4-bromophenyl)-1-(3-bromophenyl)sulfonylpiperidin-4-ol
CID 23765903
1-(3-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 46799835
4-(3-bromophenyl)sulfonyl-1,4-diazepan-2-one
CID 62896700
1-benzylsulfonyl-4-(3-bromophenyl)sulfonylpiperazine
CID 26947059
8-(5-methyl-2,3-dihydro-1H-inden-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 18782349
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
8-(naphthalene-2-carbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10156925
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 3250843) is 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(S(=O)(=O)c1cccc(Br)c1)CC2.
What is the InChIKey of 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ITJLEDBBIDTFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3S/c20-15-5-4-8-17(13-15)27(25,26)22-11-9-19(10-12-22)18(24)21-14-23(19)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,21,24).
What are the key properties of 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 450.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 3250843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).