[3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone

C22H22ClN3O3S — CID 24733310

IUPAC[3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone
SMILESCC1=NC2(CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-15-20(16-3-7-18(23)8-4-16)25-22(24-15)11-13-26(14-12-22)21(27)17-5-9-19(10-6-17)30(2,28)29/h3-10H,11-14H2,1-2H3
InChIKeyBHNTVQWOOQSZEJ-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.64
Rot. Bonds3

About [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone

[3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 24733310) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID24733310
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name[3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone
SMILESCC1=NC2(CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-15-20(16-3-7-18(23)8-4-16)25-22(24-15)11-13-26(14-12-22)21(27)17-5-9-19(10-6-17)30(2,28)29/h3-10H,11-14H2,1-2H3
InChIKeyBHNTVQWOOQSZEJ-UHFFFAOYSA-N
XLogP3.64
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-methyl-N-propan-2-yl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 24733336
(2-methyl-3-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl)-pyridin-4-ylmethanone
CID 24733333
[2-methyl-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-pyridin-4-ylmethanone
CID 24733320
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
CID 97374342
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 20962497
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403609
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
N-[2-[[2-(4-chlorophenyl)-6-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
CID 22378805

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone (CID 24733310) is [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone is CC1=NC2(CCN(C(=O)c3ccc(S(C)(=O)=O)cc3)CC2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is BHNTVQWOOQSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-15-20(16-3-7-18(23)8-4-16)25-22(24-15)11-13-26(14-12-22)21(27)17-5-9-19(10-6-17)30(2,28)29/h3-10H,11-14H2,1-2H3.
What are the key properties of [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone?
[3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 443.96 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-methyl-1,4,8-triazaspiro[4.5]deca-1,3-dien-8-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 24733310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).