2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

C12H19ClN2O2S2 — CID 106079618

IUPAC2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)NC(C)CSC)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-9(8-18-3)15-19(16,17)12-6-10(7-14-2)4-5-11(12)13/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyDUPUKIHDMSFDIM-UHFFFAOYSA-N
MW322.88 g/mol
LogP2.09
Rot. Bonds7

About 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide

2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 106079618) has the molecular formula C12H19ClN2O2S2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID106079618
Molecular FormulaC12H19ClN2O2S2
Molecular Weight322.88 g/mol
Exact Mass322.06
IUPAC Name2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCNCc1ccc(Cl)c(S(=O)(=O)NC(C)CSC)c1
InChIInChI=1S/C12H19ClN2O2S2/c1-9(8-18-3)15-19(16,17)12-6-10(7-14-2)4-5-11(12)13/h4-6,9,14-15H,7-8H2,1-3H3
InChIKeyDUPUKIHDMSFDIM-UHFFFAOYSA-N
XLogP2.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[1-(dimethylamino)propan-2-yl]-5-(methylaminomethyl)benzenesulfonamide
CID 106074343
2-methoxy-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079747
2-chloro-5-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018832
2-chloro-5-(methylaminomethyl)-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053736
3-fluoro-2-methyl-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079677
2-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 114142081
N-(1-ethylsulfanylpropan-2-yl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083228
2-ethyl-5-(ethylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106079789
2-chloro-5-(methylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055614
2-bromo-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106079818
2-chloro-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)benzenesulfonamide
CID 106029837
N-(1-ethylsulfanylpropan-2-yl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 106083434

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide (CID 106079618) is 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is CNCc1ccc(Cl)c(S(=O)(=O)NC(C)CSC)c1.
What is the InChIKey of 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is DUPUKIHDMSFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S2/c1-9(8-18-3)15-19(16,17)12-6-10(7-14-2)4-5-11(12)13/h4-6,9,14-15H,7-8H2,1-3H3.
What are the key properties of 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide?
2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 322.88 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106079618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).