2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

C12H18Cl2N2O2S2 — CID 106066154

IUPAC2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1c(Cl)ccc(S(=O)(=O)NCCCSC)c1Cl
InChIInChI=1S/C12H18Cl2N2O2S2/c1-15-8-9-10(13)4-5-11(12(9)14)20(17,18)16-6-3-7-19-2/h4-5,15-16H,3,6-8H2,1-2H3
InChIKeyKCVDYDONAWCPDD-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.74
Rot. Bonds8

About 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide

2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (PubChem CID 106066154) has the molecular formula C12H18Cl2N2O2S2 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
PubChem CID106066154
Molecular FormulaC12H18Cl2N2O2S2
Molecular Weight357.33 g/mol
Exact Mass356.02
IUPAC Name2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
SMILESCNCc1c(Cl)ccc(S(=O)(=O)NCCCSC)c1Cl
InChIInChI=1S/C12H18Cl2N2O2S2/c1-15-8-9-10(13)4-5-11(12(9)14)20(17,18)16-6-3-7-19-2/h4-5,15-16H,3,6-8H2,1-2H3
InChIKeyKCVDYDONAWCPDD-UHFFFAOYSA-N
XLogP2.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.74
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

2,4-dichloro-N-(2-methylsulfanylethyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106063814
2,4-difluoro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 106066209
2,4-dichloro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077414
2,4-dichloro-3-(methylaminomethyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 106071850
4-bromo-2-chloro-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 113238999
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
3-(aminomethyl)-2,4-dichloro-N-(5-methylhexyl)benzenesulfonamide
CID 115327618
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083183
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800
2,4-dichloro-3-(methylaminomethyl)-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 106081872
4-(3-aminoprop-1-ynyl)-2-chloro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63962911

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The IUPAC name of 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide (CID 106066154) is 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is CNCc1c(Cl)ccc(S(=O)(=O)NCCCSC)c1Cl.
What is the InChIKey of 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
The InChIKey is KCVDYDONAWCPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl2N2O2S2/c1-15-8-9-10(13)4-5-11(12(9)14)20(17,18)16-6-3-7-19-2/h4-5,15-16H,3,6-8H2,1-2H3.
What are the key properties of 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide?
2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide has a molecular weight of 357.33 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(methylaminomethyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide is sourced from PubChem (CID 106066154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).