[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride

C22H24Cl3N3O3S — CID 161326320

IUPAC[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnc(Nc2cc(Cl)cc(Cl)c2)c2c1C1CCC2CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H23Cl2N3O3S.ClH/c23-15-9-16(24)11-17(10-15)26-21-20-14-3-1-13(2-4-14)19(20)18(12-25-21)22(28)27-5-7-31(29,30)8-6-27;/h9-14H,1-8H2,(H,25,26);1H
InChIKeyNLTAHWSQVIOONZ-UHFFFAOYSA-N
MW516.88 g/mol
LogP5.18
Rot. Bonds3

About [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride

[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride (PubChem CID 161326320) has the molecular formula C22H24Cl3N3O3S and a molecular weight of 516.88 g/mol. Its IUPAC name is [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
PubChem CID161326320
Molecular FormulaC22H24Cl3N3O3S
Molecular Weight516.88 g/mol
Exact Mass515.06
IUPAC Name[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
SMILESCl.O=C(c1cnc(Nc2cc(Cl)cc(Cl)c2)c2c1C1CCC2CC1)N1CCS(=O)(=O)CC1
InChIInChI=1S/C22H23Cl2N3O3S.ClH/c23-15-9-16(24)11-17(10-15)26-21-20-14-3-1-13(2-4-14)19(20)18(12-25-21)22(28)27-5-7-31(29,30)8-6-27;/h9-14H,1-8H2,(H,25,26);1H
InChIKeyNLTAHWSQVIOONZ-UHFFFAOYSA-N
XLogP5.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride with MolForge

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Related Compounds

(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(4-fluoro-3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
CID 162325660
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
CID 162325676
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-[3-(trifluoromethoxy)anilino]-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone
CID 56651000
(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
CID 163563416
[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 68868926
[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 56960201
[5-chloro-2-(methylamino)-4-pyridinyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 114922349
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-(3-methoxyanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]methanone;hydrochloride
CID 159526649
(5-amino-2-chlorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581076
(4-amino-6-methyl-3-pyridinyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81243379
[5-(3,5-dichloroanilino)pyrazin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 109275170
5-chloro-6-(3,5-dichloroanilino)pyridine-3-carboxylic acid
CID 29295941

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The IUPAC name of [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride (CID 161326320) is [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The canonical SMILES for [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride is Cl.O=C(c1cnc(Nc2cc(Cl)cc(Cl)c2)c2c1C1CCC2CC1)N1CCS(=O)(=O)CC1.
What is the InChIKey of [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
The InChIKey is NLTAHWSQVIOONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S.ClH/c23-15-9-16(24)11-17(10-15)26-21-20-14-3-1-13(2-4-14)19(20)18(12-25-21)22(28)27-5-7-31(29,30)8-6-27;/h9-14H,1-8H2,(H,25,26);1H.
What are the key properties of [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride?
[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride has a molecular weight of 516.88 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 161326320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).