6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one

C17H19NO3S — CID 71662632

IUPAC6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one
SMILESCC1=C2CCCN(S(=O)(=O)c3ccc(C)cc3)C=C2CC1=O
InChIInChI=1S/C17H19NO3S/c1-12-5-7-15(8-6-12)22(20,21)18-9-3-4-16-13(2)17(19)10-14(16)11-18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMONHSNRGIUJJCH-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.95
Rot. Bonds2

About 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one

6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one (PubChem CID 71662632) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one.

Molecular Properties

Compound Name6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one
PubChem CID71662632
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one
SMILESCC1=C2CCCN(S(=O)(=O)c3ccc(C)cc3)C=C2CC1=O
InChIInChI=1S/C17H19NO3S/c1-12-5-7-15(8-6-12)22(20,21)18-9-3-4-16-13(2)17(19)10-14(16)11-18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMONHSNRGIUJJCH-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
4-acetyl-N,N-diethylbenzenesulfonamide
CID 750432
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
1-[4-(1-Piperidinylsulfonyl)phenyl]ethanone
CID 750364
1-[4-(Azepane-1-sulfonyl)phenyl]ethan-1-one
CID 864331
N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide
CID 166443335
1-[4-({4-[(Azepan-1-YL)methyl]piperidin-1-YL}sulfonyl)phenyl]ethan-1-one
CID 50847992
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one?
The IUPAC name of 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one (CID 71662632) is 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one.
What is the SMILES notation for 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one?
The canonical SMILES for 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one is CC1=C2CCCN(S(=O)(=O)c3ccc(C)cc3)C=C2CC1=O.
What is the InChIKey of 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one?
The InChIKey is MONHSNRGIUJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-12-5-7-15(8-6-12)22(20,21)18-9-3-4-16-13(2)17(19)10-14(16)11-18/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one?
6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one has a molecular weight of 317.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(4-methylphenyl)sulfonyl-3,4,5,8-tetrahydrocyclopenta[c]azepin-7-one is sourced from PubChem (CID 71662632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).