3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide

C12H20ClN3O2S — CID 106032749

IUPAC3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)NCCN(C)C
InChIInChI=1S/C12H20ClN3O2S/c1-9-10(8-14)6-11(13)7-12(9)19(17,18)15-4-5-16(2)3/h6-7,15H,4-5,8,14H2,1-3H3
InChIKeyASLWVHHQGAKGCG-UHFFFAOYSA-N
MW305.83 g/mol
LogP0.95
Rot. Bonds6

About 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide

3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide (PubChem CID 106032749) has the molecular formula C12H20ClN3O2S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
PubChem CID106032749
Molecular FormulaC12H20ClN3O2S
Molecular Weight305.83 g/mol
Exact Mass305.10
IUPAC Name3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)NCCN(C)C
InChIInChI=1S/C12H20ClN3O2S/c1-9-10(8-14)6-11(13)7-12(9)19(17,18)15-4-5-16(2)3/h6-7,15H,4-5,8,14H2,1-3H3
InChIKeyASLWVHHQGAKGCG-UHFFFAOYSA-N
XLogP0.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[2-(dimethylamino)ethyl]-3-(ethylaminomethyl)-2-methylbenzenesulfonamide
CID 106032746
3-(aminomethyl)-5-chloro-N-(2-ethoxyethyl)-2-methylbenzenesulfonamide
CID 106020144
3-(aminomethyl)-N-(2-butoxyethyl)-5-chloro-2-methylbenzenesulfonamide
CID 106017638
3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055679
3-(aminomethyl)-5-chloro-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295911
3-(aminomethyl)-5-chloro-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 82878357
3,5-dichloro-N-[2-(dimethylamino)ethyl]-2-methoxybenzenesulfonamide
CID 110758543
3-(aminomethyl)-5-chloro-2-methyl-N-[(3-methylcyclopentyl)methyl]benzenesulfonamide
CID 106089995
3-(aminomethyl)-5-chloro-N-cyclopentyl-2-methylbenzenesulfonamide
CID 82884640
3-(aminomethyl)-5-chloro-N-cyclobutyl-2-methylbenzenesulfonamide
CID 82885175
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171
3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
CID 106051784

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide (CID 106032749) is 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide is Cc1c(CN)cc(Cl)cc1S(=O)(=O)NCCN(C)C.
What is the InChIKey of 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is ASLWVHHQGAKGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2S/c1-9-10(8-14)6-11(13)7-12(9)19(17,18)15-4-5-16(2)3/h6-7,15H,4-5,8,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide?
3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-N-[2-(dimethylamino)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106032749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).