3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide

C13H21ClN2O2S — CID 106046479

IUPAC3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-4-5-10(2)16-19(17,18)12-7-6-11(9-15-3)13(14)8-12/h6-8,10,15-16H,4-5,9H2,1-3H3
InChIKeyCGFWNUJODWYXBR-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.53
Rot. Bonds7

About 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide

3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide (PubChem CID 106046479) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
PubChem CID106046479
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C13H21ClN2O2S/c1-4-5-10(2)16-19(17,18)12-7-6-11(9-15-3)13(14)8-12/h6-8,10,15-16H,4-5,9H2,1-3H3
InChIKeyCGFWNUJODWYXBR-UHFFFAOYSA-N
XLogP2.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
3,4-dichloro-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 8893168
4-chloro-N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046336
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248
3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031458
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
3-chloro-N-(4-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106060808
4-amino-3-chloro-N-heptan-2-ylbenzenesulfonamide
CID 115329836
3-chloro-N-(2-cyclopropylpropyl)-4-(methylaminomethyl)benzenesulfonamide
CID 107091650

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide (CID 106046479) is 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide is CCCC(C)NS(=O)(=O)c1ccc(CNC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is CGFWNUJODWYXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-4-5-10(2)16-19(17,18)12-7-6-11(9-15-3)13(14)8-12/h6-8,10,15-16H,4-5,9H2,1-3H3.
What are the key properties of 3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide?
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 304.84 g/mol, XLogP of 2.53, 7 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-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 106046479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).