4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid

C12H25NO4S — CID 54876218

IUPAC4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid
SMILESCCCCCN(C(C)C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H25NO4S/c1-4-5-6-9-13(11(2)3)18(16,17)10-7-8-12(14)15/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyHTAPIHRWVBHDHW-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.08
Rot. Bonds10

About 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid

4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid (PubChem CID 54876218) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid
PubChem CID54876218
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Name4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid
SMILESCCCCCN(C(C)C)S(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H25NO4S/c1-4-5-6-9-13(11(2)3)18(16,17)10-7-8-12(14)15/h11H,4-10H2,1-3H3,(H,14,15)
InChIKeyHTAPIHRWVBHDHW-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[Propan-2-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876267
4-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 60952310
3-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 60952311
2-[Pentan-3-yl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 61457946
4-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83067801
2-[Di(butan-2-yl)sulfamoyl]acetic acid
CID 18988670
3-(Dipropylsulfamoyl)propanoic acid
CID 24253495
4-(Dipropylsulfamoyl)butanoic acid
CID 28513702
5-(1-Piperidinylsulfonyl)pentanoic acid
CID 28704897
3-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966

Frequently Asked Questions

What is the IUPAC name of 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid?
The IUPAC name of 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid (CID 54876218) is 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid?
The canonical SMILES for 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid is CCCCCN(C(C)C)S(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid?
The InChIKey is HTAPIHRWVBHDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-4-5-6-9-13(11(2)3)18(16,17)10-7-8-12(14)15/h11H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid?
4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid has a molecular weight of 279.40 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[pentyl(propan-2-yl)sulfamoyl]butanoic acid is sourced from PubChem (CID 54876218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).