5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one

C17H14ClNO3S — CID 5264000

IUPAC5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
SMILESO=C1CC2c3c(cccc31)CCN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3S/c18-12-4-6-13(7-5-12)23(21,22)19-9-8-11-2-1-3-14-16(20)10-15(19)17(11)14/h1-7,15H,8-10H2
InChIKeyNCIUPJWCYKAHEG-UHFFFAOYSA-N
MW347.82 g/mol
LogP3.21
Rot. Bonds2

About 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one

5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one (PubChem CID 5264000) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
PubChem CID5264000
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Name5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one
SMILESO=C1CC2c3c(cccc31)CCN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3S/c18-12-4-6-13(7-5-12)23(21,22)19-9-8-11-2-1-3-14-16(20)10-15(19)17(11)14/h1-7,15H,8-10H2
InChIKeyNCIUPJWCYKAHEG-UHFFFAOYSA-N
XLogP3.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
(2S)-1-(4-chlorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95078859
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-5-methyl-1H-imidazole
CID 110104553
2-[(1S)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-ethylacetamide
CID 92699829
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylacetamide
CID 93076098
(2R)-2-(4-chlorophenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 51856609
1-(4-chlorophenyl)sulfonyl-N-(1,2-dihydroacenaphthylen-5-yl)pyrrolidine-2-carboxamide
CID 16828076
2-[(1R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopentylacetamide
CID 92700154
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one (CID 5264000) is 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one is O=C1CC2c3c(cccc31)CCN2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
The InChIKey is NCIUPJWCYKAHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c18-12-4-6-13(7-5-12)23(21,22)19-9-8-11-2-1-3-14-16(20)10-15(19)17(11)14/h1-7,15H,8-10H2.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one?
5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one has a molecular weight of 347.82 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-2-one is sourced from PubChem (CID 5264000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).