3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide

C16H27N3O2S — CID 134447036

IUPAC3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cc(CCCCN)cc(S(=O)(=O)NC2CNC2)c1
InChIInChI=1S/C16H27N3O2S/c1-12(2)14-7-13(5-3-4-6-17)8-16(9-14)22(20,21)19-15-10-18-11-15/h7-9,12,15,18-19H,3-6,10-11,17H2,1-2H3
InChIKeyDIPIBULMVKVYRJ-UHFFFAOYSA-N
MW325.48 g/mol
LogP1.34
Rot. Bonds8

About 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide

3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide (PubChem CID 134447036) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide
PubChem CID134447036
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1cc(CCCCN)cc(S(=O)(=O)NC2CNC2)c1
InChIInChI=1S/C16H27N3O2S/c1-12(2)14-7-13(5-3-4-6-17)8-16(9-14)22(20,21)19-15-10-18-11-15/h7-9,12,15,18-19H,3-6,10-11,17H2,1-2H3
InChIKeyDIPIBULMVKVYRJ-UHFFFAOYSA-N
XLogP1.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.34
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

3-(4-aminobutyl)-N-(azetidin-3-yl)-5-methylbenzenesulfonamide
CID 118527407
N-(azetidin-3-yl)-4-chlorobenzenesulfonamide
CID 66187951
4-(3-aminopropyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114552052
4-(3-aminopropyl)-N-(3-methylcyclohexyl)benzenesulfonamide
CID 106027391
5-(azetidin-3-ylsulfamoyl)-2-methylbenzamide
CID 66186326
4-butan-2-yl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55068886
4-(3-aminopropyl)-N-(1-cyclobutylethyl)benzenesulfonamide
CID 106084795
N-cyclopentyl-4-propan-2-ylbenzenesulfonamide
CID 6469335
1,3-dibutyl-5-propan-2-ylbenzene
CID 19812391
N-(azetidin-3-yl)-2-bromo-5-methylbenzenesulfonamide
CID 91647304
N-(azetidin-3-yl)-2,2-dimethylpropane-1-sulfonamide
CID 66186773
1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine
CID 118527280

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide (CID 134447036) is 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide is CC(C)c1cc(CCCCN)cc(S(=O)(=O)NC2CNC2)c1.
What is the InChIKey of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide?
The InChIKey is DIPIBULMVKVYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12(2)14-7-13(5-3-4-6-17)8-16(9-14)22(20,21)19-15-10-18-11-15/h7-9,12,15,18-19H,3-6,10-11,17H2,1-2H3.
What are the key properties of 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide?
3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide has a molecular weight of 325.48 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-N-(azetidin-3-yl)-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 134447036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).