7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C23H24ClN3O4S — CID 20961009

IUPAC7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1
InChIInChI=1S/C23H24ClN3O4S/c24-20-6-2-1-5-19(20)23(29)25-10-12-26(13-11-25)32(30,31)18-14-16-4-3-9-27-21(28)8-7-17(15-18)22(16)27/h1-2,5-6,14-15H,3-4,7-13H2
InChIKeyMZMBDEXFCCOZGB-UHFFFAOYSA-N
MW473.98 g/mol
LogP2.71
Rot. Bonds3

About 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 20961009) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID20961009
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1
InChIInChI=1S/C23H24ClN3O4S/c24-20-6-2-1-5-19(20)23(29)25-10-12-26(13-11-25)32(30,31)18-14-16-4-3-9-27-21(28)8-7-17(15-18)22(16)27/h1-2,5-6,14-15H,3-4,7-13H2
InChIKeyMZMBDEXFCCOZGB-UHFFFAOYSA-N
XLogP2.71
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 16803367
6-(4-benzylpiperazin-1-yl)sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526415
7-(azepane-1-carbonyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 110384168
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 22584694
7-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527092
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonyl]piperazine-1-carboxylate
CID 8548834
1-[2-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
CID 55480050
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 24765755
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9326993
1-[4-[4-(2-chlorophenyl)sulfonylpiperazine-1-carbonyl]phenyl]piperidin-2-one
CID 31199964

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 20961009) is 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1.
What is the InChIKey of 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is MZMBDEXFCCOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c24-20-6-2-1-5-19(20)23(29)25-10-12-26(13-11-25)32(30,31)18-14-16-4-3-9-27-21(28)8-7-17(15-18)22(16)27/h1-2,5-6,14-15H,3-4,7-13H2.
What are the key properties of 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 473.98 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-chlorobenzoyl)piperazin-1-yl]sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 20961009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).