3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide

C14H23ClN2O2S — CID 107091383

IUPAC3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)CCC(C)C)cc1Cl
InChIInChI=1S/C14H23ClN2O2S/c1-11(2)7-8-17(4)20(18,19)13-6-5-12(10-16-3)14(15)9-13/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyJAFOSHLRSFNEQG-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.73
Rot. Bonds7

About 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide

3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 107091383) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
PubChem CID107091383
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)CCC(C)C)cc1Cl
InChIInChI=1S/C14H23ClN2O2S/c1-11(2)7-8-17(4)20(18,19)13-6-5-12(10-16-3)14(15)9-13/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyJAFOSHLRSFNEQG-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107091254
3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 107091708
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
2-chloro-5-[methyl(3-methylbutyl)sulfamoyl]benzoic acid
CID 60951203
3-chloro-N-(2,2-difluoroethyl)-N-methyl-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091681
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 107091595
3-chloro-N-(2-methoxyethyl)-N-methyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091387
N-methyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 61428753
4-bromo-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61060305

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide (CID 107091383) is 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)N(C)CCC(C)C)cc1Cl.
What is the InChIKey of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is JAFOSHLRSFNEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-11(2)7-8-17(4)20(18,19)13-6-5-12(10-16-3)14(15)9-13/h5-6,9,11,16H,7-8,10H2,1-4H3.
What are the key properties of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide?
3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 318.87 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 107091383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).