N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

C33H40N4O2S — CID 50942877

IUPACN-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(C)(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40N4O2S/c1-25-34-31-16-10-11-17-32(31)37(25)29-22-27-18-19-28(23-29)36(27)21-20-33(2,26-12-6-4-7-13-26)24-35(3)40(38,39)30-14-8-5-9-15-30/h4-17,27-29H,18-24H2,1-3H3/t27-,28+,29?,33?
InChIKeyIJDZPNGINLWIJW-YPRBPWEKSA-N
MW556.78 g/mol
LogP6.18
Rot. Bonds9

About N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide

N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (PubChem CID 50942877) has the molecular formula C33H40N4O2S and a molecular weight of 556.78 g/mol. Its IUPAC name is N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
PubChem CID50942877
Molecular FormulaC33H40N4O2S
Molecular Weight556.78 g/mol
Exact Mass556.29
IUPAC NameN-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(C)(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40N4O2S/c1-25-34-31-16-10-11-17-32(31)37(25)29-22-27-18-19-28(23-29)36(27)21-20-33(2,26-12-6-4-7-13-26)24-35(3)40(38,39)30-14-8-5-9-15-30/h4-17,27-29H,18-24H2,1-3H3/t27-,28+,29?,33?
InChIKeyIJDZPNGINLWIJW-YPRBPWEKSA-N
XLogP6.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-Diaminopyrimidine-based antagonist, 8b
CID 11846625
4-(5-Benzenesulfonylamino-1-methyl-1H-benzoimidazol-2-ylmethyl)-benzamidine
CID 446805
2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-1-piperidyl]propan-1-one
CID 53260398
1-[1-(1-Methylcyclooctyl)piperidin-4-yl]-2-[3-(methylsulfonyl)phenyl]-1H-benzimidazole
CID 25208101
4-methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzenesulfonamide
CID 1147318
N-(2-benzyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)benzenesulfonamide
CID 2039682
4-methyl-N-[2-(phenylmethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide
CID 2211754
4-[(4-{2-[3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}-4-phenylpiperidin-1-yl)carbonyl]-benzene-sulfonamide
CID 9830364
(E)-isopropyl N-cyano-4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidine-1-carbimidate
CID 10030170
1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-2-methylbenzimidazole
CID 13105560
1-methyl-2-(4-tosylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 16812383
tert-butyl 4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carboxylate
CID 25132253

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide (CID 50942877) is N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC(C)(CN(C)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
The InChIKey is IJDZPNGINLWIJW-YPRBPWEKSA-N. The full InChI is InChI=1S/C33H40N4O2S/c1-25-34-31-16-10-11-17-32(31)37(25)29-22-27-18-19-28(23-29)36(27)21-20-33(2,26-12-6-4-7-13-26)24-35(3)40(38,39)30-14-8-5-9-15-30/h4-17,27-29H,18-24H2,1-3H3/t27-,28+,29?,33?.
What are the key properties of N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide?
N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide has a molecular weight of 556.78 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-methyl-4-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]benzenesulfonamide is sourced from PubChem (CID 50942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).