N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide

C13H21N3O2S — CID 98330045

IUPACN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnn(C)c1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C13H21N3O2S/c1-9(13-6-10-3-4-11(13)5-10)15-19(17,18)12-7-14-16(2)8-12/h7-11,13,15H,3-6H2,1-2H3/t9-,10-,11-,13-/m0/s1
InChIKeyAEFFUSKECIPZOW-ZPFDUUQYSA-N
MW283.40 g/mol
LogP1.52
Rot. Bonds4

About N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide

N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 98330045) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID98330045
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1cnn(C)c1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C13H21N3O2S/c1-9(13-6-10-3-4-11(13)5-10)15-19(17,18)12-7-14-16(2)8-12/h7-11,13,15H,3-6H2,1-2H3/t9-,10-,11-,13-/m0/s1
InChIKeyAEFFUSKECIPZOW-ZPFDUUQYSA-N
XLogP1.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide (CID 98330045) is N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide is C[C@H](NS(=O)(=O)c1cnn(C)c1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is AEFFUSKECIPZOW-ZPFDUUQYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9(13-6-10-3-4-11(13)5-10)15-19(17,18)12-7-14-16(2)8-12/h7-11,13,15H,3-6H2,1-2H3/t9-,10-,11-,13-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 283.40 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 98330045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).