2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide

C14H23BrN2O2S2 — CID 106079818

IUPAC2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(Br)c(S(=O)(=O)NC(C)CSC)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-4-7-16-9-12-5-6-13(15)14(8-12)21(18,19)17-11(2)10-20-3/h5-6,8,11,16-17H,4,7,9-10H2,1-3H3
InChIKeyHHDRTYYNUIRHPM-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.98
Rot. Bonds9

About 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide

2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide (PubChem CID 106079818) has the molecular formula C14H23BrN2O2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
PubChem CID106079818
Molecular FormulaC14H23BrN2O2S2
Molecular Weight395.39 g/mol
Exact Mass394.04
IUPAC Name2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1ccc(Br)c(S(=O)(=O)NC(C)CSC)c1
InChIInChI=1S/C14H23BrN2O2S2/c1-4-7-16-9-12-5-6-13(15)14(8-12)21(18,19)17-11(2)10-20-3/h5-6,8,11,16-17H,4,7,9-10H2,1-3H3
InChIKeyHHDRTYYNUIRHPM-UHFFFAOYSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
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-ethyl-5-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079789
2-bromo-N-[2-(dimethylamino)ethyl]-5-(propylaminomethyl)benzenesulfonamide
CID 106032753
5-(aminomethyl)-2-bromo-N-pentan-2-ylbenzenesulfonamide
CID 106046490
2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079618
2-chloro-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106029837
2-bromo-N-(3-methylsulfanylpropyl)-4-(propylaminomethyl)benzenesulfonamide
CID 106066344
2-methoxy-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079747
2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064808
2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
CID 114364335
2-bromo-5-(ethylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058095
N-(1-ethylsulfanylpropan-2-yl)-2-(propylaminomethyl)benzenesulfonamide
CID 106083415
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide (CID 106079818) is 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide is CCCNCc1ccc(Br)c(S(=O)(=O)NC(C)CSC)c1.
What is the InChIKey of 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide?
The InChIKey is HHDRTYYNUIRHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S2/c1-4-7-16-9-12-5-6-13(15)14(8-12)21(18,19)17-11(2)10-20-3/h5-6,8,11,16-17H,4,7,9-10H2,1-3H3.
What are the key properties of 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide?
2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide has a molecular weight of 395.39 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106079818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).