2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide

C11H18N2O2S2 — CID 107748086

IUPAC2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide
SMILESCC(C)CCSc1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C11H18N2O2S2/c1-8(2)5-6-16-9-3-4-11(10(12)7-9)17(13,14)15/h3-4,7-8H,5-6,12H2,1-2H3,(H2,13,14,15)
InChIKeyBQTMPMWAXNOHNC-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.05
Rot. Bonds5

About 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide

2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide (PubChem CID 107748086) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide
PubChem CID107748086
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide
SMILESCC(C)CCSc1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C11H18N2O2S2/c1-8(2)5-6-16-9-3-4-11(10(12)7-9)17(13,14)15/h3-4,7-8H,5-6,12H2,1-2H3,(H2,13,14,15)
InChIKeyBQTMPMWAXNOHNC-UHFFFAOYSA-N
XLogP2.05
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide
CID 79462801
2-amino-3-(3-methylbutylsulfanyl)benzenesulfonamide
CID 107748208
2-amino-4-[bis(2-methylpropyl)amino]benzenesulfonamide
CID 79466432
2-amino-4-(1-methoxypropan-2-ylamino)benzenesulfonamide
CID 79466776
2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide
CID 103288186
4-(3-methylbutylsulfanyl)-2-propan-2-yloxyaniline
CID 107748158
2-amino-4-[2-methylpropyl(pentan-3-yl)amino]benzenesulfonamide
CID 79490684
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenesulfonamide
CID 79466499
2-amino-4-pentan-2-yloxybenzenesulfonamide
CID 102980405
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
2-amino-4-(2-methylpentoxy)benzenesulfonamide
CID 103282924
2-amino-4-(ethylamino)benzenesulfonamide
CID 79466329

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide (CID 107748086) is 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide is CC(C)CCSc1ccc(S(N)(=O)=O)c(N)c1.
What is the InChIKey of 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide?
The InChIKey is BQTMPMWAXNOHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-8(2)5-6-16-9-3-4-11(10(12)7-9)17(13,14)15/h3-4,7-8H,5-6,12H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide?
2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide has a molecular weight of 274.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 107748086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).