[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone

C17H21NO3S — CID 102589269

IUPAC[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1ccccc1)[C@@H]3C2
InChIInChI=1S/C17H21NO3S/c1-16(2)13-8-9-17(16)11-22(20,21)18(14(17)10-13)15(19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyVJJAVFLZKJTZQJ-CKEIUWERSA-N
MW319.43 g/mol
LogP2.67
Rot. Bonds1

About [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone

[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone (PubChem CID 102589269) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone
PubChem CID102589269
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1ccccc1)[C@@H]3C2
InChIInChI=1S/C17H21NO3S/c1-16(2)13-8-9-17(16)11-22(20,21)18(14(17)10-13)15(19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyVJJAVFLZKJTZQJ-CKEIUWERSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone with MolForge

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Related Compounds

(-)-N-[(3R)-3-(4-Fluorophenyl)-pentanoyl]bornane-10,2-sultam
CID 101855420
(-)-N-[(3S)-3-(4-Fluorophenyl-4-methyl)hexanoyl]bornane-10,2-sultam
CID 101855427
(E)-3-(3,4-difluorophenyl)-1-[(1S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
CID 134847780
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 134861461
(3R)-3-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 134984977
(2S)-2-amino-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-(2-fluorophenyl)propan-1-one
CID 134984978
(E)-3-(3,4-difluorophenyl)-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]prop-2-en-1-one
CID 135001349
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 11268038
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 70797083
[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-[(1S,5R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 71079254
[2-(3,4-Difluorophenyl)cyclopropyl]-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)methanone
CID 77923545
1-[[2-(4-Fluorophenyl)cvclopropyl]carbonyl]-hexahydro-8, 8-dimethyl-3H-3a,6-methano-2,1-benzisothiazole-2,2-dioxide
CID 85216779

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone?
The IUPAC name of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone (CID 102589269) is [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone?
The canonical SMILES for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)c1ccccc1)[C@@H]3C2.
What is the InChIKey of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone?
The InChIKey is VJJAVFLZKJTZQJ-CKEIUWERSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-16(2)13-8-9-17(16)11-22(20,21)18(14(17)10-13)15(19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3/t13-,14-,17-/m1/s1.
What are the key properties of [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone?
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone has a molecular weight of 319.43 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-phenylmethanone is sourced from PubChem (CID 102589269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).