2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

C13H18Cl2N2O2S2 — CID 106093164

IUPAC2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2(SC)CC2)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O2S2/c1-16-7-9-5-12(11(15)6-10(9)14)21(18,19)17-8-13(20-2)3-4-13/h5-6,16-17H,3-4,7-8H2,1-2H3
InChIKeyJHCYIMQUGNKMAH-UHFFFAOYSA-N
MW369.34 g/mol
LogP2.89
Rot. Bonds7

About 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide

2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 106093164) has the molecular formula C13H18Cl2N2O2S2 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
PubChem CID106093164
Molecular FormulaC13H18Cl2N2O2S2
Molecular Weight369.34 g/mol
Exact Mass368.02
IUPAC Name2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCC2(SC)CC2)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2O2S2/c1-16-7-9-5-12(11(15)6-10(9)14)21(18,19)17-8-13(20-2)3-4-13/h5-6,16-17H,3-4,7-8H2,1-2H3
InChIKeyJHCYIMQUGNKMAH-UHFFFAOYSA-N
XLogP2.89
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-methyl-3-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093222
2-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093329
2,4-dichloro-5-(methylaminomethyl)-N-(2-methyl-2-methylsulfanylpropyl)benzenesulfonamide
CID 106080815
4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093342
5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]-1H-pyrrole-3-sulfonamide
CID 114142660
2-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090607
2,4-dichloro-5-(methylaminomethyl)-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028399
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
4-(methylaminomethyl)-N-[(1-methylsulfanylcyclohexyl)methyl]-1H-pyrazole-5-sulfonamide
CID 106092401
2,4-dichloro-N-(1-ethylsulfanylpropan-2-yl)-5-(methylaminomethyl)benzenesulfonamide
CID 106083219
1-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]pyrrole-3-sulfonamide
CID 106090538
5-(methylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]thiophene-3-sulfonamide
CID 106090614

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide (CID 106093164) is 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is CNCc1cc(S(=O)(=O)NCC2(SC)CC2)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is JHCYIMQUGNKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2S2/c1-16-7-9-5-12(11(15)6-10(9)14)21(18,19)17-8-13(20-2)3-4-13/h5-6,16-17H,3-4,7-8H2,1-2H3.
What are the key properties of 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide?
2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 369.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106093164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).