1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole

C16H21N3O2S — CID 53260883

IUPAC1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole
SMILESCc1nc2cc(S(C)(=O)=O)ccc2n1C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C16H21N3O2S/c1-10-17-15-9-14(22(2,20)21)5-6-16(15)19(10)13-7-11-3-4-12(8-13)18-11/h5-6,9,11-13,18H,3-4,7-8H2,1-2H3/t11-,12+,13?
InChIKeyDPAAMFDHLHTZLN-FUNVUKJBSA-N
MW319.43 g/mol
LogP2.20
Rot. Bonds2

About 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole

1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole (PubChem CID 53260883) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole.

Molecular Properties

Compound Name1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole
PubChem CID53260883
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole
SMILESCc1nc2cc(S(C)(=O)=O)ccc2n1C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C16H21N3O2S/c1-10-17-15-9-14(22(2,20)21)5-6-16(15)19(10)13-7-11-3-4-12(8-13)18-11/h5-6,9,11-13,18H,3-4,7-8H2,1-2H3/t11-,12+,13?
InChIKeyDPAAMFDHLHTZLN-FUNVUKJBSA-N
XLogP2.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)-2-pyrimidinamine
CID 16747683
(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
CID 11710963
1-Ethyl-2-methyl-5-(trifluoromethanesulfonyl)-1H-benzimidazole
CID 594620
5-Tert-butylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazole
CID 56659407
Oryzalin metabolite OR-14
CID 101913340
2-Tert-butyl-1-(cyclohexylmethyl)-5-ethylsulfonylbenzimidazole
CID 44449353
4-[[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylmethyl]piperidine-1-carboxamide
CID 118722154
5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
CID 2302831
Piperidine, 1-[(1-ethyl-2-methyl-1H-benzimidazol-5-yl)sulfonyl]-
CID 2828846
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(ethylsulfonyl)-1H-benzimidazole
CID 11580822
1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(isopropylsulfonyl)-1H-benzimidazole
CID 11660288
N-(4-(3-(dimethylamino)propylsulfonyl)phenyl)-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-amine
CID 24884776

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole?
The IUPAC name of 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole (CID 53260883) is 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole.
What is the SMILES notation for 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole?
The canonical SMILES for 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole is Cc1nc2cc(S(C)(=O)=O)ccc2n1C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole?
The InChIKey is DPAAMFDHLHTZLN-FUNVUKJBSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-17-15-9-14(22(2,20)21)5-6-16(15)19(10)13-7-11-3-4-12(8-13)18-11/h5-6,9,11-13,18H,3-4,7-8H2,1-2H3/t11-,12+,13?.
What are the key properties of 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole?
1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole has a molecular weight of 319.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-5-methylsulfonylbenzimidazole is sourced from PubChem (CID 53260883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).