2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide

C14H23BrN2O2S2 — CID 106066344

IUPAC2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCCCSC)c(Br)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-3-7-16-11-12-5-6-14(13(15)10-12)21(18,19)17-8-4-9-20-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyRHDGUPQORMEJIS-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.98
Rot. Bonds10

About 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide

2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide (PubChem CID 106066344) has the molecular formula C14H23BrN2O2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
PubChem CID106066344
Molecular FormulaC14H23BrN2O2S2
Molecular Weight395.39 g/mol
Exact Mass394.04
IUPAC Name2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(S(=O)(=O)NCCCSC)c(Br)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-3-7-16-11-12-5-6-14(13(15)10-12)21(18,19)17-8-4-9-20-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3
InChIKeyRHDGUPQORMEJIS-UHFFFAOYSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-methylsulfanylpropyl)-5-(propylaminomethyl)furan-3-sulfonamide
CID 106066222
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
N-(3-methylsulfanylpropyl)-1-[3-(propylaminomethyl)phenyl]methanesulfonamide
CID 106066176
5-(ethylaminomethyl)-2-methyl-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078070
N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)thiophene-2-sulfonamide
CID 106066323
2-bromo-4-(ethylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082274
2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
CID 106032753
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
2,4-dimethyl-N-(2-methylsulfanylethyl)-5-(propylaminomethyl)benzenesulfonamide
CID 106063487
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
N-[(3,4-dibromophenyl)methyl]-2-methylsulfanylethanamine
CID 115692957

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide (CID 106066344) is 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide is CCCNCc1ccc(S(=O)(=O)NCCCSC)c(Br)c1.
What is the InChIKey of 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide?
The InChIKey is RHDGUPQORMEJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S2/c1-3-7-16-11-12-5-6-14(13(15)10-12)21(18,19)17-8-4-9-20-2/h5-6,10,16-17H,3-4,7-9,11H2,1-2H3.
What are the key properties of 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide?
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide has a molecular weight of 395.39 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106066344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).