2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid

C14H18INO4S — CID 64700171

IUPAC2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid
SMILESO=C(O)CC1(NS(=O)(=O)c2ccc(I)cc2)CCCCC1
InChIInChI=1S/C14H18INO4S/c15-11-4-6-12(7-5-11)21(19,20)16-14(10-13(17)18)8-2-1-3-9-14/h4-7,16H,1-3,8-10H2,(H,17,18)
InChIKeyLMSVKUKKRNOTKH-UHFFFAOYSA-N
MW423.27 g/mol
LogP2.75
Rot. Bonds5

About 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid

2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid (PubChem CID 64700171) has the molecular formula C14H18INO4S and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid
PubChem CID64700171
Molecular FormulaC14H18INO4S
Molecular Weight423.27 g/mol
Exact Mass423.00
IUPAC Name2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid
SMILESO=C(O)CC1(NS(=O)(=O)c2ccc(I)cc2)CCCCC1
InChIInChI=1S/C14H18INO4S/c15-11-4-6-12(7-5-11)21(19,20)16-14(10-13(17)18)8-2-1-3-9-14/h4-7,16H,1-3,8-10H2,(H,17,18)
InChIKeyLMSVKUKKRNOTKH-UHFFFAOYSA-N
XLogP2.75
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid (CID 64700171) is 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid is O=C(O)CC1(NS(=O)(=O)c2ccc(I)cc2)CCCCC1.
What is the InChIKey of 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid?
The InChIKey is LMSVKUKKRNOTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO4S/c15-11-4-6-12(7-5-11)21(19,20)16-14(10-13(17)18)8-2-1-3-9-14/h4-7,16H,1-3,8-10H2,(H,17,18).
What are the key properties of 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid?
2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid has a molecular weight of 423.27 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-iodophenyl)sulfonylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 64700171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).