5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C13H21ClN2O2S2 — CID 115985199

IUPAC5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C13H21ClN2O2S2/c1-5-10(8-19-4)16(3)20(17,18)13-7-12(15)11(14)6-9(13)2/h6-7,10H,5,8,15H2,1-4H3
InChIKeyLBTGGFGIYXFOTJ-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.99
Rot. Bonds6

About 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 115985199) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID115985199
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C13H21ClN2O2S2/c1-5-10(8-19-4)16(3)20(17,18)13-7-12(15)11(14)6-9(13)2/h6-7,10H,5,8,15H2,1-4H3
InChIKeyLBTGGFGIYXFOTJ-UHFFFAOYSA-N
XLogP2.99
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-4-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985232
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
2,4-dichloro-5-(chloromethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115988184
5-bromo-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551441
4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985226
N,5-dimethyl-N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 112551419
2-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyrimidine-5-sulfonamide
CID 112664023
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
2,4-dimethyl-5-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 43571021

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 115985199) is 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1cc(N)c(Cl)cc1C.
What is the InChIKey of 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is LBTGGFGIYXFOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-5-10(8-19-4)16(3)20(17,18)13-7-12(15)11(14)6-9(13)2/h6-7,10H,5,8,15H2,1-4H3.
What are the key properties of 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 336.91 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115985199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).