7-(propan-2-ylsulfonylamino)heptanoic acid

C10H21NO4S — CID 21426276

IUPAC7-(propan-2-ylsulfonylamino)heptanoic acid
SMILESCC(C)S(=O)(=O)NCCCCCCC(=O)O
InChIInChI=1S/C10H21NO4S/c1-9(2)16(14,15)11-8-6-4-3-5-7-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13)
InChIKeyHFGIIIQDGNJAPP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.35
Rot. Bonds9

About 7-(propan-2-ylsulfonylamino)heptanoic acid

7-(propan-2-ylsulfonylamino)heptanoic acid (PubChem CID 21426276) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 7-(propan-2-ylsulfonylamino)heptanoic acid.

Molecular Properties

Compound Name7-(propan-2-ylsulfonylamino)heptanoic acid
PubChem CID21426276
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name7-(propan-2-ylsulfonylamino)heptanoic acid
SMILESCC(C)S(=O)(=O)NCCCCCCC(=O)O
InChIInChI=1S/C10H21NO4S/c1-9(2)16(14,15)11-8-6-4-3-5-7-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13)
InChIKeyHFGIIIQDGNJAPP-UHFFFAOYSA-N
XLogP1.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(propan-2-ylsulfonylamino)heptanoic acid?
The IUPAC name of 7-(propan-2-ylsulfonylamino)heptanoic acid (CID 21426276) is 7-(propan-2-ylsulfonylamino)heptanoic acid.
What is the SMILES notation for 7-(propan-2-ylsulfonylamino)heptanoic acid?
The canonical SMILES for 7-(propan-2-ylsulfonylamino)heptanoic acid is CC(C)S(=O)(=O)NCCCCCCC(=O)O.
What is the InChIKey of 7-(propan-2-ylsulfonylamino)heptanoic acid?
The InChIKey is HFGIIIQDGNJAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-9(2)16(14,15)11-8-6-4-3-5-7-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 7-(propan-2-ylsulfonylamino)heptanoic acid?
7-(propan-2-ylsulfonylamino)heptanoic acid has a molecular weight of 251.35 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(propan-2-ylsulfonylamino)heptanoic acid is sourced from PubChem (CID 21426276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).