3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C14H21ClN2O2S2 — CID 106073765

IUPAC3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2(C)CCCS2)cc1Cl
InChIInChI=1S/C14H21ClN2O2S2/c1-14(6-3-7-20-14)10-17-21(18,19)12-5-4-11(9-16-2)13(15)8-12/h4-5,8,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyIEPOBVFKKHELAM-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.62
Rot. Bonds6

About 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 106073765) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID106073765
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCC2(C)CCCS2)cc1Cl
InChIInChI=1S/C14H21ClN2O2S2/c1-14(6-3-7-20-14)10-17-21(18,19)12-5-4-11(9-16-2)13(15)8-12/h4-5,8,16-17H,3,6-7,9-10H2,1-2H3
InChIKeyIEPOBVFKKHELAM-UHFFFAOYSA-N
XLogP2.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073676
5-fluoro-2-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073746
4-hydroxy-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80742757
3-chloro-4-(methylaminomethyl)-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 107091667
3-chloro-N-(4-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106060808
3-acetyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80527077
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80736830
3-chloro-4-(methylaminomethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide
CID 107091654
3-(1-hydroxyethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743981
3-chloro-N-(2-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106061900
3-(1-aminopropyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80743494
3-chloro-4-(methylaminomethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 107091563

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 106073765) is 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCC2(C)CCCS2)cc1Cl.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is IEPOBVFKKHELAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-14(6-3-7-20-14)10-17-21(18,19)12-5-4-11(9-16-2)13(15)8-12/h4-5,8,16-17H,3,6-7,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 348.92 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106073765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).