1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide

C22H29N3O3S — CID 131935694

IUPAC1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide
SMILESCc1ccccc1-n1cc(CN(C)S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)cn1
InChIInChI=1S/C22H29N3O3S/c1-16-7-5-6-8-19(16)25-14-17(12-23-25)13-24(4)29(27,28)15-22-10-9-18(11-20(22)26)21(22,2)3/h5-8,12,14,18H,9-11,13,15H2,1-4H3/t18-,22-/m1/s1
InChIKeyQLEGOYISSNFJPO-XMSQKQJNSA-N
MW415.56 g/mol
LogP3.34
Rot. Bonds6

About 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide

1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide (PubChem CID 131935694) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide
PubChem CID131935694
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide
SMILESCc1ccccc1-n1cc(CN(C)S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)cn1
InChIInChI=1S/C22H29N3O3S/c1-16-7-5-6-8-19(16)25-14-17(12-23-25)13-24(4)29(27,28)15-22-10-9-18(11-20(22)26)21(22,2)3/h5-8,12,14,18H,9-11,13,15H2,1-4H3/t18-,22-/m1/s1
InChIKeyQLEGOYISSNFJPO-XMSQKQJNSA-N
XLogP3.34
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide?
The IUPAC name of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide (CID 131935694) is 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide is Cc1ccccc1-n1cc(CN(C)S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)cn1.
What is the InChIKey of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide?
The InChIKey is QLEGOYISSNFJPO-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-7-5-6-8-19(16)25-14-17(12-23-25)13-24(4)29(27,28)15-22-10-9-18(11-20(22)26)21(22,2)3/h5-8,12,14,18H,9-11,13,15H2,1-4H3/t18-,22-/m1/s1.
What are the key properties of 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide?
1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-methyl-N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 131935694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).