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

C14H23ClN2O2S — CID 107091514

IUPAC3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C)S(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S/c1-6-14(2,3)17(5)20(18,19)12-8-7-11(10-16-4)13(15)9-12/h7-9,16H,6,10H2,1-5H3
InChIKeyFYWLDVCABQXIGE-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.87
Rot. Bonds6

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

3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 107091514) 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-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID107091514
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C)S(=O)(=O)c1ccc(CNC)c(Cl)c1
InChIInChI=1S/C14H23ClN2O2S/c1-6-14(2,3)17(5)20(18,19)12-8-7-11(10-16-4)13(15)9-12/h7-9,16H,6,10H2,1-5H3
InChIKeyFYWLDVCABQXIGE-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091072
3-chloro-N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 107091204
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 107091254
3-chloro-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031458
3-chloro-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 107091383
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 107091708
3-chloro-4-(methylaminomethyl)-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 107091595
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091188
3-chloro-4-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107091282
3-chloro-N-(1-methoxy-2-methylpropan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106080650
3-chloro-N-(4-chlorophenyl)-4-(methylaminomethyl)benzenesulfonamide
CID 106060808

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 107091514) is 3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)N(C)S(=O)(=O)c1ccc(CNC)c(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is FYWLDVCABQXIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S/c1-6-14(2,3)17(5)20(18,19)12-8-7-11(10-16-4)13(15)9-12/h7-9,16H,6,10H2,1-5H3.
What are the key properties of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide?
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 318.87 g/mol, XLogP of 2.87, 6 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-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 107091514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).