5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid

C12H23NO3S — CID 89069350

IUPAC5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCNC1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H23NO3S/c14-17(15,16)7-3-1-2-6-13-12-9-10-4-5-11(12)8-10/h10-13H,1-9H2,(H,14,15,16)/t10-,11-,12?/m0/s1
InChIKeyBCTMZHDAJYWZRK-NDQFZYFBSA-N
MW261.39 g/mol
LogP1.82
Rot. Bonds7

About 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid

5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid (PubChem CID 89069350) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid.

Molecular Properties

Compound Name5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid
PubChem CID89069350
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCCNC1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H23NO3S/c14-17(15,16)7-3-1-2-6-13-12-9-10-4-5-11(12)8-10/h10-13H,1-9H2,(H,14,15,16)/t10-,11-,12?/m0/s1
InChIKeyBCTMZHDAJYWZRK-NDQFZYFBSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid?
The IUPAC name of 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid (CID 89069350) is 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid.
What is the SMILES notation for 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid?
The canonical SMILES for 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid is O=S(=O)(O)CCCCCNC1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid?
The InChIKey is BCTMZHDAJYWZRK-NDQFZYFBSA-N. The full InChI is InChI=1S/C12H23NO3S/c14-17(15,16)7-3-1-2-6-13-12-9-10-4-5-11(12)8-10/h10-13H,1-9H2,(H,14,15,16)/t10-,11-,12?/m0/s1.
What are the key properties of 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid?
5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid has a molecular weight of 261.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]pentane-1-sulfonic acid is sourced from PubChem (CID 89069350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).