(1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C17H20N2O3S — CID 7344088

IUPAC(1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)n1cnc3ccccc31)C(=O)C2
InChIInChI=1S/C17H20N2O3S/c1-16(2)12-7-8-17(16,15(20)9-12)10-23(21,22)19-11-18-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3/t12-,17-/m1/s1
InChIKeyXVOACLDTKBWBQW-SJKOYZFVSA-N
MW332.42 g/mol
LogP2.61
Rot. Bonds3

About (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7344088) has the molecular formula C17H20N2O3S and a molecular weight of 332.42 g/mol. Its IUPAC name is (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7344088
Molecular FormulaC17H20N2O3S
Molecular Weight332.42 g/mol
Exact Mass332.12
IUPAC Name(1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)n1cnc3ccccc31)C(=O)C2
InChIInChI=1S/C17H20N2O3S/c1-16(2)12-7-8-17(16,15(20)9-12)10-23(21,22)19-11-18-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3/t12-,17-/m1/s1
InChIKeyXVOACLDTKBWBQW-SJKOYZFVSA-N
XLogP2.61
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 71734842
(1R,4R)-1-(((1H-benzo[d]imidazol-1-yl)sulfonyl)methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 4914612
2-Acetyl-2-[3-(benzimidazol-1-yl)prop-1-en-2-yl]cyclohexan-1-one
CID 134853038
N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 55914535
2-(Benzimidazol-1-ylmethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 166596637
(10R,13S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 58266243
(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 140118502
4-[[1-(3-Chloro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzimidazol-2-yl]methyl]cyclohexan-1-one
CID 141765120
4-[2-(4-tert-butylcyclohexyl)benzimidazol-1-yl]-1-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]butan-2-one
CID 162478322
N-(benzotriazol-1-ylmethyl)-N-butyl-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
CID 3718320
(1R,4S)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7344084
Phenyl-(3-propan-2-ylsulfonylbenzimidazol-5-yl)methanone
CID 10616254

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 7344088) is (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)n1cnc3ccccc31)C(=O)C2.
What is the InChIKey of (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is XVOACLDTKBWBQW-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-16(2)12-7-8-17(16,15(20)9-12)10-23(21,22)19-11-18-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3/t12-,17-/m1/s1.
What are the key properties of (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 332.42 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(benzimidazol-1-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7344088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).