2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid

C11H17NO4S — CID 79275142

IUPAC2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C11H17NO4S/c1-2-8-12(9-11(13)14)17(15,16)10-6-4-3-5-7-10/h1,10H,3-9H2,(H,13,14)
InChIKeyZNGKQMRCGDVRMO-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.67
Rot. Bonds5

About 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid

2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79275142) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid
PubChem CID79275142
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C11H17NO4S/c1-2-8-12(9-11(13)14)17(15,16)10-6-4-3-5-7-10/h1,10H,3-9H2,(H,13,14)
InChIKeyZNGKQMRCGDVRMO-UHFFFAOYSA-N
XLogP0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid (CID 79275142) is 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is ZNGKQMRCGDVRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-2-8-12(9-11(13)14)17(15,16)10-6-4-3-5-7-10/h1,10H,3-9H2,(H,13,14).
What are the key properties of 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid?
2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 259.33 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexylsulfonyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79275142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).