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

C14H23ClN2O2S2 — CID 107091708

IUPAC3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)C(C)CCSC)cc1Cl
InChIInChI=1S/C14H23ClN2O2S2/c1-11(7-8-20-4)17(3)21(18,19)13-6-5-12(10-16-2)14(15)9-13/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyNMHAVBVUGBYWRW-UHFFFAOYSA-N
MW350.94 g/mol
LogP2.82
Rot. Bonds8

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

3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 107091708) has the molecular formula C14H23ClN2O2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID107091708
Molecular FormulaC14H23ClN2O2S2
Molecular Weight350.94 g/mol
Exact Mass350.09
IUPAC Name3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)C(C)CCSC)cc1Cl
InChIInChI=1S/C14H23ClN2O2S2/c1-11(7-8-20-4)17(3)21(18,19)13-6-5-12(10-16-2)14(15)9-13/h5-6,9,11,16H,7-8,10H2,1-4H3
InChIKeyNMHAVBVUGBYWRW-UHFFFAOYSA-N
XLogP2.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-N-methyl-4-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 107091383
4-bromo-N,3-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113239022
3-chloro-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091514
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
3-chloro-4-(methylaminomethyl)-N-pentan-2-ylbenzenesulfonamide
CID 106046479
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248
3-chloro-4-(methylaminomethyl)benzenesulfonamide
CID 107091359
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 114380323

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 107091708) is 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)N(C)C(C)CCSC)cc1Cl.
What is the InChIKey of 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is NMHAVBVUGBYWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S2/c1-11(7-8-20-4)17(3)21(18,19)13-6-5-12(10-16-2)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-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 350.94 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 107091708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).