N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide

C13H19NO4S — CID 135262751

IUPACN-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)CC2(C)CO2)cc1
InChIInChI=1S/C13H19NO4S/c1-11-3-5-12(6-4-11)19(16,17)14(7-8-15)9-13(2)10-18-13/h3-6,15H,7-10H2,1-2H3
InChIKeyXIBPJHDPHIFMFO-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.77
Rot. Bonds6

About N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide

N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide (PubChem CID 135262751) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide
PubChem CID135262751
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC NameN-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)CC2(C)CO2)cc1
InChIInChI=1S/C13H19NO4S/c1-11-3-5-12(6-4-11)19(16,17)14(7-8-15)9-13(2)10-18-13/h3-6,15H,7-10H2,1-2H3
InChIKeyXIBPJHDPHIFMFO-UHFFFAOYSA-N
XLogP0.77
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
4-methylbenzenesulfonic acid;(2-methyloxiran-2-yl)methanol
CID 71334555
N-ethyl-N-[2-[2-[2-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 100986628
N-(2-hydroxyethyl)-4-methyl-N-[2-(1-methylpyrazol-4-yl)-2-oxoethyl]benzenesulfonamide
CID 166121417
N-ethyl-4-methyl-N-propylbenzenesulfonamide
CID 91734520
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 11813935
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 24894727
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide (CID 135262751) is N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCO)CC2(C)CO2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide?
The InChIKey is XIBPJHDPHIFMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-11-3-5-12(6-4-11)19(16,17)14(7-8-15)9-13(2)10-18-13/h3-6,15H,7-10H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide?
N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 135262751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).