3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide

C14H23ClN2O2S2 — CID 106084643

IUPAC3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)13-6-5-12(10-16-3)14(15)9-13/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeySRGLUDCOTXNCJV-UHFFFAOYSA-N
MW350.94 g/mol
LogP2.87
Rot. Bonds9

About 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide

3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 106084643) has the molecular formula C14H23ClN2O2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
PubChem CID106084643
Molecular FormulaC14H23ClN2O2S2
Molecular Weight350.94 g/mol
Exact Mass350.09
IUPAC Name3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)13-6-5-12(10-16-3)14(15)9-13/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeySRGLUDCOTXNCJV-UHFFFAOYSA-N
XLogP2.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 52.87
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

3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106084648
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083429
5,6-dichloro-N-(4-ethylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 115662752
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248
3-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662747

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide (CID 106084643) is 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1.
What is the InChIKey of 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is SRGLUDCOTXNCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)13-6-5-12(10-16-3)14(15)9-13/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide?
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 350.94 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106084643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).