4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid

C13H26N2O4S — CID 115306585

IUPAC4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCNC1CCCCCC1
InChIInChI=1S/C13H26N2O4S/c16-13(17)8-5-11-20(18,19)15-10-9-14-12-6-3-1-2-4-7-12/h12,14-15H,1-11H2,(H,16,17)
InChIKeyPJIRZCORNHKQTJ-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.08
Rot. Bonds9

About 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid

4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid (PubChem CID 115306585) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid
PubChem CID115306585
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)NCCNC1CCCCCC1
InChIInChI=1S/C13H26N2O4S/c16-13(17)8-5-11-20(18,19)15-10-9-14-12-6-3-1-2-4-7-12/h12,14-15H,1-11H2,(H,16,17)
InChIKeyPJIRZCORNHKQTJ-UHFFFAOYSA-N
XLogP1.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclohexyloxyethylsulfamoyl)butanoic acid
CID 63826618
4-(cycloheptylamino)butanoic acid
CID 43377987
4-[[3-(cyclopropylamino)-3-oxopropyl]sulfamoyl]butanoic acid
CID 79394848
4-[3-(cyclohexylamino)propylamino]butanoic acid
CID 135231952
4-(1-cyclohexylethylsulfamoyl)butanoic acid
CID 62406651
N-[2-(cycloheptylamino)ethyl]-2-methylpropane-1-sulfonamide
CID 115306563
2-(cyclohexylamino)-N-octylethanesulfonamide
CID 45480035
2-[3-(cyclohexylamino)propylamino]acetic acid
CID 172685431
4-(2-pyrrolidin-3-ylethylsulfamoyl)butanoic acid
CID 55249778
4-[(1-methylpiperidin-3-yl)sulfamoyl]butanoic acid
CID 61211429
4-[[(1R,2R)-2-hydroxycyclohexyl]sulfamoyl]butanoic acid
CID 107216293
4-[(1-ethylpyrrolidin-2-yl)methylsulfamoyl]butanoic acid
CID 43209551

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid?
The IUPAC name of 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid (CID 115306585) is 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid is O=C(O)CCCS(=O)(=O)NCCNC1CCCCCC1.
What is the InChIKey of 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid?
The InChIKey is PJIRZCORNHKQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c16-13(17)8-5-11-20(18,19)15-10-9-14-12-6-3-1-2-4-7-12/h12,14-15H,1-11H2,(H,16,17).
What are the key properties of 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid?
4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid has a molecular weight of 306.43 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cycloheptylamino)ethylsulfamoyl]butanoic acid is sourced from PubChem (CID 115306585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).