11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H26ClN3O4S — CID 45371034

IUPAC11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H26ClN3O4S/c24-19-4-6-20(7-5-19)32(30,31)26-10-8-17(9-11-26)23(29)25-13-16-12-18(15-25)21-2-1-3-22(28)27(21)14-16/h1-7,16-18H,8-15H2
InChIKeyULEKFLVJSLOFJG-UHFFFAOYSA-N
MW476.00 g/mol
LogP2.55
Rot. Bonds3

About 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 45371034) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID45371034
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H26ClN3O4S/c24-19-4-6-20(7-5-19)32(30,31)26-10-8-17(9-11-26)23(29)25-13-16-12-18(15-25)21-2-1-3-22(28)27(21)14-16/h1-7,16-18H,8-15H2
InChIKeyULEKFLVJSLOFJG-UHFFFAOYSA-N
XLogP2.55
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(9S)-11-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 45356338
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
2-chloro-6-fluoro-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]benzamide
CID 23987621
4-chloro-N-[(2R)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]benzenesulfonamide
CID 92919007
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 9117851
(1S,2S,3S,4S)-3-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 99727612
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
3-cyclopentyl-N-[4-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]propanamide
CID 98142173
3-cyclohexyl-N-[4-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]phenyl]propanamide
CID 3501902
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
2-chloro-N-hydroxy-5-[[4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]carbamoyl]benzeneamine oxide
CID 163138898

Frequently Asked Questions

What is the IUPAC name of 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 45371034) is 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ULEKFLVJSLOFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c24-19-4-6-20(7-5-19)32(30,31)26-10-8-17(9-11-26)23(29)25-13-16-12-18(15-25)21-2-1-3-22(28)27(21)14-16/h1-7,16-18H,8-15H2.
What are the key properties of 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 476.00 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(4-chlorophenyl)sulfonylpiperidine-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 45371034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).