N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide

C11H18N2O2S2 — CID 120708577

IUPACN-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide
SMILESCSc1ccccc1S(=O)(=O)NCCC(C)N
InChIInChI=1S/C11H18N2O2S2/c1-9(12)7-8-13-17(14,15)11-6-4-3-5-10(11)16-2/h3-6,9,13H,7-8,12H2,1-2H3
InChIKeyCMYNTCHZLCWISX-UHFFFAOYSA-N
MW274.41 g/mol
LogP1.42
Rot. Bonds6

About N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide

N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide (PubChem CID 120708577) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide
PubChem CID120708577
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC NameN-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide
SMILESCSc1ccccc1S(=O)(=O)NCCC(C)N
InChIInChI=1S/C11H18N2O2S2/c1-9(12)7-8-13-17(14,15)11-6-4-3-5-10(11)16-2/h3-6,9,13H,7-8,12H2,1-2H3
InChIKeyCMYNTCHZLCWISX-UHFFFAOYSA-N
XLogP1.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(ethylamino)ethyl]-2-methylsulfanylbenzenesulfonamide
CID 120708847
N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
CID 99819169
N-(3-aminobutyl)-3-chloro-2-fluorobenzenesulfonamide
CID 63251282
N-(2-amino-2-methylpropyl)-2-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120711544
2-hydroxy-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 113494155
N-(2-amino-2-cyclopropylethyl)-2-methylsulfanylbenzenesulfonamide
CID 120713278
N-[2-(2-methoxyethylamino)ethyl]-2-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120717757
N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
CID 120708558
methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
CID 119972822
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005
N-(3-bromobutyl)-2-methylbenzenesulfonamide
CID 114297703
2-amino-N-(3-hydroxybutyl)benzenesulfonamide
CID 64929991

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide (CID 120708577) is N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide is CSc1ccccc1S(=O)(=O)NCCC(C)N.
What is the InChIKey of N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide?
The InChIKey is CMYNTCHZLCWISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-9(12)7-8-13-17(14,15)11-6-4-3-5-10(11)16-2/h3-6,9,13H,7-8,12H2,1-2H3.
What are the key properties of N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide?
N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide has a molecular weight of 274.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 120708577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).