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

C13H21ClN2O2S2 — CID 114380323

IUPAC3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)N(C)S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C13H21ClN2O2S2/c1-9(5-6-19-4)16(3)20(17,18)13-8-11(14)7-12(15)10(13)2/h7-9H,5-6,15H2,1-4H3
InChIKeyBJEGADUQBBPZEV-UHFFFAOYSA-N
MW336.91 g/mol
LogP2.99
Rot. Bonds6

About 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide

3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 114380323) has the molecular formula C13H21ClN2O2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID114380323
Molecular FormulaC13H21ClN2O2S2
Molecular Weight336.91 g/mol
Exact Mass336.07
IUPAC Name3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCSCCC(C)N(C)S(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C13H21ClN2O2S2/c1-9(5-6-19-4)16(3)20(17,18)13-8-11(14)7-12(15)10(13)2/h7-9H,5-6,15H2,1-4H3
InChIKeyBJEGADUQBBPZEV-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

2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetamide
CID 114378855
3-amino-5-chloro-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 114378967
3-amino-5-chloro-N-ethyl-N-(2-ethylbutyl)-2-methylbenzenesulfonamide
CID 114378979
2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114379201
ethyl 2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]acetate
CID 114379371
3-amino-N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 114379391
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
3-amino-2-bromo-5-chloro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 55152525
3-amino-5-chloro-N-cyclobutyl-N,2-dimethylbenzenesulfonamide
CID 114380287
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-chloro-N-methyl-4-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 107091708
N-butan-2-yl-5-chloro-N,2-dimethyl-3-(methylaminomethyl)benzenesulfonamide
CID 82884539

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 114380323) is 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is CSCCC(C)N(C)S(=O)(=O)c1cc(Cl)cc(N)c1C.
What is the InChIKey of 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is BJEGADUQBBPZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S2/c1-9(5-6-19-4)16(3)20(17,18)13-8-11(14)7-12(15)10(13)2/h7-9H,5-6,15H2,1-4H3.
What are the key properties of 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide?
3-amino-5-chloro-N,2-dimethyl-N-(4-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 3-amino-5-chloro-N,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 114380323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).