5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

C11H17ClN2O2S2 — CID 112667260

IUPAC5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CN)ccc1Cl
InChIInChI=1S/C11H17ClN2O2S2/c1-14(5-6-17-2)18(15,16)11-7-9(8-13)3-4-10(11)12/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyPYVATTKVDZFAJI-UHFFFAOYSA-N
MW308.86 g/mol
LogP1.78
Rot. Bonds6

About 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide

5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (PubChem CID 112667260) has the molecular formula C11H17ClN2O2S2 and a molecular weight of 308.86 g/mol. Its IUPAC name is 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
PubChem CID112667260
Molecular FormulaC11H17ClN2O2S2
Molecular Weight308.86 g/mol
Exact Mass308.04
IUPAC Name5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cc(CN)ccc1Cl
InChIInChI=1S/C11H17ClN2O2S2/c1-14(5-6-17-2)18(15,16)11-7-9(8-13)3-4-10(11)12/h3-4,7H,5-6,8,13H2,1-2H3
InChIKeyPYVATTKVDZFAJI-UHFFFAOYSA-N
XLogP1.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-bromo-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667211
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 105118487
4-amino-N,2-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656554
2-chloro-N-methyl-N-(2-methylsulfanylethyl)pyridine-3-sulfonamide
CID 112698550
2-(chloromethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667071
5-amino-N-butyl-2-chloro-N-methylbenzenesulfonamide
CID 29290326
2-hydrazinyl-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112661404
5-amino-2,4-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656575
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293
2-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986925
4-chloro-3-(ethylaminomethyl)-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115988345
5-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198947

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide (CID 112667260) is 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is CSCCN(C)S(=O)(=O)c1cc(CN)ccc1Cl.
What is the InChIKey of 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
The InChIKey is PYVATTKVDZFAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S2/c1-14(5-6-17-2)18(15,16)11-7-9(8-13)3-4-10(11)12/h3-4,7H,5-6,8,13H2,1-2H3.
What are the key properties of 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide?
5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide has a molecular weight of 308.86 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-chloro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 112667260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).