N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

C19H26N4O2S — CID 40779189

IUPACN-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O
InChIInChI=1S/C19H26N4O2S/c1-22-19(11-18(21-22)14-6-4-3-5-7-14)17-13-23-9-8-15(17)10-16(23)12-20-26(2,24)25/h3-7,11,15-17,20H,8-10,12-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyFMBQBWCUWJDZFQ-BBWFWOEESA-N
MW374.51 g/mol
LogP1.81
Rot. Bonds5

About N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide

N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (PubChem CID 40779189) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
PubChem CID40779189
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameN-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
SMILESCn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O
InChIInChI=1S/C19H26N4O2S/c1-22-19(11-18(21-22)14-6-4-3-5-7-14)17-13-23-9-8-15(17)10-16(23)12-20-26(2,24)25/h3-7,11,15-17,20H,8-10,12-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyFMBQBWCUWJDZFQ-BBWFWOEESA-N
XLogP1.81
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide (CID 40779189) is N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is Cn1nc(-c2ccccc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O.
What is the InChIKey of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
The InChIKey is FMBQBWCUWJDZFQ-BBWFWOEESA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-22-19(11-18(21-22)14-6-4-3-5-7-14)17-13-23-9-8-15(17)10-16(23)12-20-26(2,24)25/h3-7,11,15-17,20H,8-10,12-13H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide?
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide has a molecular weight of 374.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 40779189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).