3-(hexylcarbamoylamino)propane-1-sulfonic acid

C10H22N2O4S — CID 11414458

IUPAC3-(hexylcarbamoylamino)propane-1-sulfonic acid
SMILESCCCCCCNC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C10H22N2O4S/c1-2-3-4-5-7-11-10(13)12-8-6-9-17(14,15)16/h2-9H2,1H3,(H2,11,12,13)(H,14,15,16)
InChIKeyPXPZOGMBWUKZCQ-UHFFFAOYSA-N
MW266.36 g/mol
LogP1.14
Rot. Bonds9

About 3-(hexylcarbamoylamino)propane-1-sulfonic acid

3-(hexylcarbamoylamino)propane-1-sulfonic acid (PubChem CID 11414458) has the molecular formula C10H22N2O4S and a molecular weight of 266.36 g/mol. Its IUPAC name is 3-(hexylcarbamoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(hexylcarbamoylamino)propane-1-sulfonic acid
PubChem CID11414458
Molecular FormulaC10H22N2O4S
Molecular Weight266.36 g/mol
Exact Mass266.13
IUPAC Name3-(hexylcarbamoylamino)propane-1-sulfonic acid
SMILESCCCCCCNC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C10H22N2O4S/c1-2-3-4-5-7-11-10(13)12-8-6-9-17(14,15)16/h2-9H2,1H3,(H2,11,12,13)(H,14,15,16)
InChIKeyPXPZOGMBWUKZCQ-UHFFFAOYSA-N
XLogP1.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(hexylcarbamoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-(hexylcarbamoylamino)propane-1-sulfonic acid (CID 11414458) is 3-(hexylcarbamoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(hexylcarbamoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-(hexylcarbamoylamino)propane-1-sulfonic acid is CCCCCCNC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-(hexylcarbamoylamino)propane-1-sulfonic acid?
The InChIKey is PXPZOGMBWUKZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O4S/c1-2-3-4-5-7-11-10(13)12-8-6-9-17(14,15)16/h2-9H2,1H3,(H2,11,12,13)(H,14,15,16).
What are the key properties of 3-(hexylcarbamoylamino)propane-1-sulfonic acid?
3-(hexylcarbamoylamino)propane-1-sulfonic acid has a molecular weight of 266.36 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexylcarbamoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 11414458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).