5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide

C13H17ClN2O2S — CID 82885260

IUPAC5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C)S(=O)(=O)c1cc(Cl)cc(CNC)c1C
InChIInChI=1S/C13H17ClN2O2S/c1-5-6-16(4)19(17,18)13-8-12(14)7-11(9-15-3)10(13)2/h1,7-8,15H,6,9H2,2-4H3
InChIKeyFMASSAUHIZSOTK-UHFFFAOYSA-N
MW300.81 g/mol
LogP1.62
Rot. Bonds5

About 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide

5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 82885260) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID82885260
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C)S(=O)(=O)c1cc(Cl)cc(CNC)c1C
InChIInChI=1S/C13H17ClN2O2S/c1-5-6-16(4)19(17,18)13-8-12(14)7-11(9-15-3)10(13)2/h1,7-8,15H,6,9H2,2-4H3
InChIKeyFMASSAUHIZSOTK-UHFFFAOYSA-N
XLogP1.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide (CID 82885260) is 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide is C#CCN(C)S(=O)(=O)c1cc(Cl)cc(CNC)c1C.
What is the InChIKey of 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is FMASSAUHIZSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-5-6-16(4)19(17,18)13-8-12(14)7-11(9-15-3)10(13)2/h1,7-8,15H,6,9H2,2-4H3.
What are the key properties of 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide?
5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 300.81 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,2-dimethyl-3-(methylaminomethyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 82885260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).