2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate

C16H19NO5S2 — CID 86744340

IUPAC2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)NCCOS(=O)(=O)c1ccccc1C
InChIInChI=1S/C16H19NO5S2/c1-13-7-3-5-9-15(13)23(18,19)17-11-12-22-24(20,21)16-10-6-4-8-14(16)2/h3-10,17H,11-12H2,1-2H3
InChIKeyHFHGNJFGXCJLLK-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.99
Rot. Bonds7

About 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate

2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate (PubChem CID 86744340) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
PubChem CID86744340
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Name2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)NCCOS(=O)(=O)c1ccccc1C
InChIInChI=1S/C16H19NO5S2/c1-13-7-3-5-9-15(13)23(18,19)17-11-12-22-24(20,21)16-10-6-4-8-14(16)2/h3-10,17H,11-12H2,1-2H3
InChIKeyHFHGNJFGXCJLLK-UHFFFAOYSA-N
XLogP1.99
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylsulfonylethyl)-2-methylbenzenesulfonamide
CID 103721105
N-(3-bromobutyl)-2-methylbenzenesulfonamide
CID 114297703
N-(3-iodopropyl)-2-methylbenzenesulfonamide
CID 114504608
2-methyl-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 115671966
tridecyl 2-methylbenzenesulfonate
CID 173454644
2-[(2-methylphenyl)sulfonylamino]ethylurea
CID 83118355
2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716521
CID 173257865
CID 173257865
N-(6-chlorohexyl)-2-methylbenzenesulfonamide
CID 107849171
ethyl 2-[2-(2-methylphenyl)sulfonyloxyethoxy]propanoate
CID 175027563
2-methyl-N-(3-pyrrol-1-ylpropyl)benzenesulfonamide
CID 110721152
(2-methylphenyl)methyl 2-methylbenzenesulfonate
CID 175605056

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate?
The IUPAC name of 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate (CID 86744340) is 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate?
The canonical SMILES for 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)NCCOS(=O)(=O)c1ccccc1C.
What is the InChIKey of 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate?
The InChIKey is HFHGNJFGXCJLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-13-7-3-5-9-15(13)23(18,19)17-11-12-22-24(20,21)16-10-6-4-8-14(16)2/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate?
2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate has a molecular weight of 369.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)sulfonylamino]ethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 86744340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).