3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide

C13H21ClN2O2S — CID 106031458

IUPAC3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-5-13(2,3)16-19(17,18)11-7-6-10(9-15-4)12(14)8-11/h6-8,15-16H,5,9H2,1-4H3
InChIKeySZLYSBATBYKPMP-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.53
Rot. Bonds6

About 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 106031458) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID106031458
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-5-13(2,3)16-19(17,18)11-7-6-10(9-15-4)12(14)8-11/h6-8,15-16H,5,9H2,1-4H3
InChIKeySZLYSBATBYKPMP-UHFFFAOYSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106080650
4-ethoxy-3-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031601
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
3-chloro-N-(4-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106060808
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
5-chloro-6-(methylamino)-N-(2-methylbutan-2-yl)pyridine-3-sulfonamide
CID 64607176
3-chloro-N-(2-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106061900
3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 106031458) is 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is SZLYSBATBYKPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-5-13(2,3)16-19(17,18)11-7-6-10(9-15-4)12(14)8-11/h6-8,15-16H,5,9H2,1-4H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 106031458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).