2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid

C12H25NO5S — CID 55028849

IUPAC2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid
SMILESCCCCCCCN(CCCO)S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H25NO5S/c1-2-3-4-5-6-8-13(9-7-10-14)19(17,18)11-12(15)16/h14H,2-11H2,1H3,(H,15,16)
InChIKeyKTEVJFUOCDRLDK-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.06
Rot. Bonds12

About 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid

2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid (PubChem CID 55028849) has the molecular formula C12H25NO5S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid
PubChem CID55028849
Molecular FormulaC12H25NO5S
Molecular Weight295.40 g/mol
Exact Mass295.15
IUPAC Name2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid
SMILESCCCCCCCN(CCCO)S(=O)(=O)CC(=O)O
InChIInChI=1S/C12H25NO5S/c1-2-3-4-5-6-8-13(9-7-10-14)19(17,18)11-12(15)16/h14H,2-11H2,1H3,(H,15,16)
InChIKeyKTEVJFUOCDRLDK-UHFFFAOYSA-N
XLogP1.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dipentylethanesulfonamide
CID 3453334
N,N,N',N'-tetrahexylmethanedisulfonamide
CID 140586824
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
2-[octyl(sulfo)amino]acetic acid
CID 88730489
dodecane;2-sulfoacetic acid
CID 160755350
octadecan-1-ol;propanoic acid
CID 158858583
3-[3-hydroxypropyl(icosyl)amino]propan-1-ol
CID 87327688
2-[bis(3-methylbutyl)sulfamoyl]acetic acid
CID 60950660
butanedioic acid;octadecan-1-ol
CID 174509049
2-aminoacetic acid;pentan-1-ol
CID 174655411
methyl 4-[hexyl(2-hydroxyethyl)sulfamoyl]butanoate
CID 61460350
sulfuric acid;tetradecan-1-ol
CID 87699970

Frequently Asked Questions

What is the IUPAC name of 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid?
The IUPAC name of 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid (CID 55028849) is 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid.
What is the SMILES notation for 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid?
The canonical SMILES for 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid is CCCCCCCN(CCCO)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid?
The InChIKey is KTEVJFUOCDRLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO5S/c1-2-3-4-5-6-8-13(9-7-10-14)19(17,18)11-12(15)16/h14H,2-11H2,1H3,(H,15,16).
What are the key properties of 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid?
2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid has a molecular weight of 295.40 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[heptyl(3-hydroxypropyl)sulfamoyl]acetic acid is sourced from PubChem (CID 55028849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).