3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide

C14H23ClN2O2S2 — CID 106084701

IUPAC3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C14H23ClN2O2S2/c1-4-20-6-5-10(2)17-21(18,19)14-8-13(15)7-12(9-16)11(14)3/h7-8,10,17H,4-6,9,16H2,1-3H3
InChIKeyLXZXKSUOEMPLFY-UHFFFAOYSA-N
MW350.94 g/mol
LogP2.92
Rot. Bonds8

About 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide

3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide (PubChem CID 106084701) has the molecular formula C14H23ClN2O2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
PubChem CID106084701
Molecular FormulaC14H23ClN2O2S2
Molecular Weight350.94 g/mol
Exact Mass350.09
IUPAC Name3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1C
InChIInChI=1S/C14H23ClN2O2S2/c1-4-20-6-5-10(2)17-21(18,19)14-8-13(15)7-12(9-16)11(14)3/h7-8,10,17H,4-6,9,16H2,1-3H3
InChIKeyLXZXKSUOEMPLFY-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
CID 106083402
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 106084683
3-amino-5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 114380322
3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 106046589
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2-fluorobenzenesulfonamide
CID 106084609
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
CID 106068571
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)-2,3-difluorobenzenesulfonamide
CID 106084642
5-(aminomethyl)-N-(4-ethylsulfanylbutan-2-yl)thiophene-3-sulfonamide
CID 106084568
5-bromo-N-(4-ethylsulfanylbutan-2-yl)-2-methylthiophene-3-sulfonamide
CID 115690382
3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 106054214

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide (CID 106084701) is 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1C.
What is the InChIKey of 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is LXZXKSUOEMPLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O2S2/c1-4-20-6-5-10(2)17-21(18,19)14-8-13(15)7-12(9-16)11(14)3/h7-8,10,17H,4-6,9,16H2,1-3H3.
What are the key properties of 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide?
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 350.94 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106084701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).