3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid

C15H22INO3S — CID 59771536

IUPAC3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC1(Cc2ccc(I)cc2)CCCC1
InChIInChI=1S/C15H22INO3S/c16-14-6-4-13(5-7-14)12-15(8-1-2-9-15)17-10-3-11-21(18,19)20/h4-7,17H,1-3,8-12H2,(H,18,19,20)
InChIKeyKNISHLUBJZRXAR-UHFFFAOYSA-N
MW423.32 g/mol
LogP3.01
Rot. Bonds7

About 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid

3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid (PubChem CID 59771536) has the molecular formula C15H22INO3S and a molecular weight of 423.32 g/mol. Its IUPAC name is 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
PubChem CID59771536
Molecular FormulaC15H22INO3S
Molecular Weight423.32 g/mol
Exact Mass423.04
IUPAC Name3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCNC1(Cc2ccc(I)cc2)CCCC1
InChIInChI=1S/C15H22INO3S/c16-14-6-4-13(5-7-14)12-15(8-1-2-9-15)17-10-3-11-21(18,19)20/h4-7,17H,1-3,8-12H2,(H,18,19,20)
InChIKeyKNISHLUBJZRXAR-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid (CID 59771536) is 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid is O=S(=O)(O)CCCNC1(Cc2ccc(I)cc2)CCCC1.
What is the InChIKey of 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
The InChIKey is KNISHLUBJZRXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO3S/c16-14-6-4-13(5-7-14)12-15(8-1-2-9-15)17-10-3-11-21(18,19)20/h4-7,17H,1-3,8-12H2,(H,18,19,20).
What are the key properties of 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid has a molecular weight of 423.32 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-iodophenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).