2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide

C12H20N2O4S2 — CID 61127178

IUPAC2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCc1cc(N)c(S(=O)(=O)NCCCS(C)(=O)=O)cc1C
InChIInChI=1S/C12H20N2O4S2/c1-9-7-11(13)12(8-10(9)2)20(17,18)14-5-4-6-19(3,15)16/h7-8,14H,4-6,13H2,1-3H3
InChIKeyHGSSQUCDAMTRLX-UHFFFAOYSA-N
MW320.44 g/mol
LogP0.60
Rot. Bonds6

About 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide

2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide (PubChem CID 61127178) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide
PubChem CID61127178
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC Name2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCc1cc(N)c(S(=O)(=O)NCCCS(C)(=O)=O)cc1C
InChIInChI=1S/C12H20N2O4S2/c1-9-7-11(13)12(8-10(9)2)20(17,18)14-5-4-6-19(3,15)16/h7-8,14H,4-6,13H2,1-3H3
InChIKeyHGSSQUCDAMTRLX-UHFFFAOYSA-N
XLogP0.60
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-methoxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43153258
2-amino-4,5-dimethyl-N-(3-propoxypropyl)benzenesulfonamide
CID 82949556
2-amino-N-(2-methoxyethyl)-4,5-dimethylbenzenesulfonamide
CID 29054263
2-amino-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 30057072
2-[2-[(2-amino-4,5-dimethylphenyl)sulfonylamino]ethoxy]acetamide
CID 106233857
2-amino-4,5-dimethyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 106425500
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
2-amino-4,5-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 62699271
2-amino-N-(2-cyclopentyloxyethyl)-4,5-dimethylbenzenesulfonamide
CID 63825119
5-amino-2-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54936764
2-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61215128
2-amino-4,6-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61125249

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The IUPAC name of 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide (CID 61127178) is 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide is Cc1cc(N)c(S(=O)(=O)NCCCS(C)(=O)=O)cc1C.
What is the InChIKey of 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The InChIKey is HGSSQUCDAMTRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-9-7-11(13)12(8-10(9)2)20(17,18)14-5-4-6-19(3,15)16/h7-8,14H,4-6,13H2,1-3H3.
What are the key properties of 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide?
2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethyl-N-(3-methylsulfonylpropyl)benzenesulfonamide is sourced from PubChem (CID 61127178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).