N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide

C15H23N3O2S — CID 98166249

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
SMILESCC(C)N(C[C@@H]1C[C@H]2C=C[C@H]1C2)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C15H23N3O2S/c1-11(2)18(9-14-7-12-4-5-13(14)6-12)21(19,20)15-8-16-17(3)10-15/h4-5,8,10-14H,6-7,9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyRFAQYCULRFSWQJ-IHRRRGAJSA-N
MW309.44 g/mol
LogP2.03
Rot. Bonds5

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide (PubChem CID 98166249) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
PubChem CID98166249
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide
SMILESCC(C)N(C[C@@H]1C[C@H]2C=C[C@H]1C2)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C15H23N3O2S/c1-11(2)18(9-14-7-12-4-5-13(14)6-12)21(19,20)15-8-16-17(3)10-15/h4-5,8,10-14H,6-7,9H2,1-3H3/t12-,13-,14-/m0/s1
InChIKeyRFAQYCULRFSWQJ-IHRRRGAJSA-N
XLogP2.03
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide (CID 98166249) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide is CC(C)N(C[C@@H]1C[C@H]2C=C[C@H]1C2)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide?
The InChIKey is RFAQYCULRFSWQJ-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(2)18(9-14-7-12-4-5-13(14)6-12)21(19,20)15-8-16-17(3)10-15/h4-5,8,10-14H,6-7,9H2,1-3H3/t12-,13-,14-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide has a molecular weight of 309.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methyl-N-propan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 98166249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).