N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C27H31N3O3S — CID 55511779

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1cn(Cc3ccccc3)nc1-c1ccccc1)C(=O)C2
InChIInChI=1S/C27H31N3O3S/c1-26(2)23-13-14-27(26,24(31)15-23)19-34(32,33)28-16-22-18-30(17-20-9-5-3-6-10-20)29-25(22)21-11-7-4-8-12-21/h3-12,18,23,28H,13-17,19H2,1-2H3
InChIKeyBDXNFIGHMDMCHK-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.41
Rot. Bonds8

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 55511779) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
PubChem CID55511779
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCc1cn(Cc3ccccc3)nc1-c1ccccc1)C(=O)C2
InChIInChI=1S/C27H31N3O3S/c1-26(2)23-13-14-27(26,24(31)15-23)19-34(32,33)28-16-22-18-30(17-20-9-5-3-6-10-20)29-25(22)21-11-7-4-8-12-21/h3-12,18,23,28H,13-17,19H2,1-2H3
InChIKeyBDXNFIGHMDMCHK-UHFFFAOYSA-N
XLogP4.41
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 55511779) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)NCc1cn(Cc3ccccc3)nc1-c1ccccc1)C(=O)C2.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The InChIKey is BDXNFIGHMDMCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-26(2)23-13-14-27(26,24(31)15-23)19-34(32,33)28-16-22-18-30(17-20-9-5-3-6-10-20)29-25(22)21-11-7-4-8-12-21/h3-12,18,23,28H,13-17,19H2,1-2H3.
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 477.63 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 55511779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).