3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid

C9H15NO4S — CID 53301850

IUPAC3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid
SMILESO=C(CN[C@@H]1C=CCCC1)CS(=O)(=O)O
InChIInChI=1S/C9H15NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h2,4,8,10H,1,3,5-7H2,(H,12,13,14)/t8-/m1/s1
InChIKeyVGPDNTDYCXSISP-MRVPVSSYSA-N
MW233.29 g/mol
LogP0.14
Rot. Bonds5

About 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid

3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid (PubChem CID 53301850) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid
PubChem CID53301850
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid
SMILESO=C(CN[C@@H]1C=CCCC1)CS(=O)(=O)O
InChIInChI=1S/C9H15NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h2,4,8,10H,1,3,5-7H2,(H,12,13,14)/t8-/m1/s1
InChIKeyVGPDNTDYCXSISP-MRVPVSSYSA-N
XLogP0.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[(1S)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 24820115
3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 42627351
2-[[(1R)-cyclohex-2-en-1-yl]amino]ethanesulfonic acid
CID 44228997
3-[[(1S)-cyclohexa-2,4-dien-1-yl]amino]-2-oxopropane-1-sulfonic acid
CID 53301849
3-[[(1R)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 53361980
2-(Cyclohex-2-en-1-ylamino)ethanesulfonic acid
CID 74324865
3-[(6-Oxocyclohexa-2,4-dien-1-yl)amino]propane-1-sulfonic acid
CID 124014272
4-Acetamido-1,4,5,5,6,6-hexadeuteriocyclohex-2-ene-1-sulfonic acid
CID 170991316

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid?
The IUPAC name of 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid (CID 53301850) is 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid is O=C(CN[C@@H]1C=CCCC1)CS(=O)(=O)O.
What is the InChIKey of 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid?
The InChIKey is VGPDNTDYCXSISP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h2,4,8,10H,1,3,5-7H2,(H,12,13,14)/t8-/m1/s1.
What are the key properties of 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid?
3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid has a molecular weight of 233.29 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-cyclohex-2-en-1-yl]amino]-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 53301850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).