N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide

C20H27N3O3S — CID 146042802

IUPACN-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide
SMILESCN(CCn1cnc2ccccc21)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C20H27N3O3S/c1-19(2)15-8-9-20(19,18(24)12-15)13-27(25,26)22(3)10-11-23-14-21-16-6-4-5-7-17(16)23/h4-7,14-15H,8-13H2,1-3H3/t15-,20-/m1/s1
InChIKeyKLTQFOHQVFODNM-FOIQADDNSA-N
MW389.52 g/mol
LogP2.69
Rot. Bonds6

About N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide

N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide (PubChem CID 146042802) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide
PubChem CID146042802
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameN-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide
SMILESCN(CCn1cnc2ccccc21)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C20H27N3O3S/c1-19(2)15-8-9-20(19,18(24)12-15)13-27(25,26)22(3)10-11-23-14-21-16-6-4-5-7-17(16)23/h4-7,14-15H,8-13H2,1-3H3/t15-,20-/m1/s1
InChIKeyKLTQFOHQVFODNM-FOIQADDNSA-N
XLogP2.69
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

(10R,13S)-17-Benzoimidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 11855879
17-(1H-benzimidazol-1-yl)androsta-4,16-diene-3-one
CID 11222917
(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
(8R,9S,10S,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 66850277
trans-(3S,4R)-3-(benzimidazol-1-ylmethyl)-4-fluoro-3-methylcyclohexan-1-one
CID 176888883
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
1-Isopropylsulfonyl-2-amino-6-(1-(cyclohexan-1-on-4-yl)-4(phenyl)-imidazol-5-yl)-benzimidazole
CID 17981638
(3Z)-1,7,7-trimethyl-3-[[4-(1-methylbenzimidazol-2-yl)phenyl]methylidene]bicyclo[2.2.1]heptan-2-one
CID 21289737
(5R,10S,13S)-17-(1H-benzo[d]imidazol-1-yl)-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
CID 52938838

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide (CID 146042802) is N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide is CN(CCn1cnc2ccccc21)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide?
The InChIKey is KLTQFOHQVFODNM-FOIQADDNSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-19(2)15-8-9-20(19,18(24)12-15)13-27(25,26)22(3)10-11-23-14-21-16-6-4-5-7-17(16)23/h4-7,14-15H,8-13H2,1-3H3/t15-,20-/m1/s1.
What are the key properties of N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide?
N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide has a molecular weight of 389.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)ethyl]-1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 146042802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).