3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid

C20H24FNO5S2 — CID 46889352

IUPAC3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H24FNO5S2/c21-17-6-2-7-18(13-17)29(26,27)19-8-9-20-15(12-19)4-1-5-16(20)14-22-10-3-11-28(23,24)25/h2,6-9,12-13,16,22H,1,3-5,10-11,14H2,(H,23,24,25)/t16-/m0/s1
InChIKeyFKWJERRBVKVXJN-INIZCTEOSA-N
MW441.55 g/mol
LogP2.95
Rot. Bonds8

About 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid

3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid (PubChem CID 46889352) has the molecular formula C20H24FNO5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid
PubChem CID46889352
Molecular FormulaC20H24FNO5S2
Molecular Weight441.55 g/mol
Exact Mass441.11
IUPAC Name3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIInChI=1S/C20H24FNO5S2/c21-17-6-2-7-18(13-17)29(26,27)19-8-9-20-15(12-19)4-1-5-16(20)14-22-10-3-11-28(23,24)25/h2,6-9,12-13,16,22H,1,3-5,10-11,14H2,(H,23,24,25)/t16-/m0/s1
InChIKeyFKWJERRBVKVXJN-INIZCTEOSA-N
XLogP2.95
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid (CID 46889352) is 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid is O=S(=O)(O)CCCNC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21.
What is the InChIKey of 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid?
The InChIKey is FKWJERRBVKVXJN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24FNO5S2/c21-17-6-2-7-18(13-17)29(26,27)19-8-9-20-15(12-19)4-1-5-16(20)14-22-10-3-11-28(23,24)25/h2,6-9,12-13,16,22H,1,3-5,10-11,14H2,(H,23,24,25)/t16-/m0/s1.
What are the key properties of 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid?
3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid has a molecular weight of 441.55 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid is sourced from PubChem (CID 46889352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).