N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide

C15H26N2O3S — CID 119972668

IUPACN-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide
SMILESCC(C)CCOc1ccc(S(=O)(=O)NCCC(C)N)cc1
InChIInChI=1S/C15H26N2O3S/c1-12(2)9-11-20-14-4-6-15(7-5-14)21(18,19)17-10-8-13(3)16/h4-7,12-13,17H,8-11,16H2,1-3H3
InChIKeyHXYCDWNFEJWXFE-UHFFFAOYSA-N
MW314.45 g/mol
LogP2.13
Rot. Bonds9

About N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide

N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide (PubChem CID 119972668) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide
PubChem CID119972668
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC NameN-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide
SMILESCC(C)CCOc1ccc(S(=O)(=O)NCCC(C)N)cc1
InChIInChI=1S/C15H26N2O3S/c1-12(2)9-11-20-14-4-6-15(7-5-14)21(18,19)17-10-8-13(3)16/h4-7,12-13,17H,8-11,16H2,1-3H3
InChIKeyHXYCDWNFEJWXFE-UHFFFAOYSA-N
XLogP2.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-aminobutyl)-4-(4-methoxyphenoxy)benzenesulfonamide
CID 119972545
4-(3-aminopropoxy)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082134
N-(3-aminobutyl)-4-(2-methoxyethyl)benzenesulfonamide;hydrochloride
CID 119972659
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880
N-(3-hydroxybutyl)-4-(2-methylpropoxy)benzenesulfonamide
CID 64913130
N-(3-aminobutyl)-4-(2-chlorophenoxy)benzenesulfonamide;hydrochloride
CID 119972685
4-(3-methylbutoxy)benzenesulfonyl fluoride
CID 165461294
N-(3,3-diphenylpropyl)-4-ethoxybenzenesulfonamide
CID 7938232
N-(3-aminobutyl)-4-propylbenzenesulfonamide;hydrochloride
CID 119972319
ethyl 4-(3-aminobutylsulfamoyl)benzoate;hydrochloride
CID 119972640
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
N-(2-phenoxyethyl)-4-propan-2-ylbenzenesulfonamide
CID 3858812

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide (CID 119972668) is N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide is CC(C)CCOc1ccc(S(=O)(=O)NCCC(C)N)cc1.
What is the InChIKey of N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide?
The InChIKey is HXYCDWNFEJWXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-12(2)9-11-20-14-4-6-15(7-5-14)21(18,19)17-10-8-13(3)16/h4-7,12-13,17H,8-11,16H2,1-3H3.
What are the key properties of N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide?
N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-(3-methylbutoxy)benzenesulfonamide is sourced from PubChem (CID 119972668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).