2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate

C20H26N2O6S3 — CID 126602088

IUPAC2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate
SMILESCc1ccc(Sc2ccccc2NC(=O)CN(CCOS(C)(=O)=O)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H26N2O6S3/c1-15-9-10-18(16(2)13-15)29-19-8-6-5-7-17(19)21-20(23)14-22(30(3,24)25)11-12-28-31(4,26)27/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
InChIKeyBKHJLOGRIIBHKN-UHFFFAOYSA-N
MW486.64 g/mol
LogP2.63
Rot. Bonds10

About 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate

2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate (PubChem CID 126602088) has the molecular formula C20H26N2O6S3 and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate
PubChem CID126602088
Molecular FormulaC20H26N2O6S3
Molecular Weight486.64 g/mol
Exact Mass486.10
IUPAC Name2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate
SMILESCc1ccc(Sc2ccccc2NC(=O)CN(CCOS(C)(=O)=O)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C20H26N2O6S3/c1-15-9-10-18(16(2)13-15)29-19-8-6-5-7-17(19)21-20(23)14-22(30(3,24)25)11-12-28-31(4,26)27/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
InChIKeyBKHJLOGRIIBHKN-UHFFFAOYSA-N
XLogP2.63
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)carbamate
CID 126602025
N-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 126602009
N-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide;ethane
CID 145260626
2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]-N-(2-phenylsulfanylphenyl)acetamide
CID 100781629
2-[2-methoxyethyl(methylsulfonyl)amino]-N-(2-methoxyphenyl)acetamide
CID 113149350
N-(2-ethylsulfanylphenyl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 30275463
N-(2-methoxy-5-methylphenyl)-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7354164
N-(2,5-dimethylphenyl)-2-[2-(2-fluorophenyl)ethyl-methylsulfonylamino]acetamide
CID 113151961
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-methylphenyl)acetamide
CID 30168672
N-(2-methoxy-5-methylphenyl)-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147585
2-[2-(2,4-dimethylphenyl)sulfanylanilino]-N-(2-methoxyethyl)acetamide
CID 145260622
2-[2-methoxyethyl(methylsulfonyl)amino]-N-(4-methylphenyl)acetamide
CID 113149314

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate?
The IUPAC name of 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate (CID 126602088) is 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate.
What is the SMILES notation for 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate?
The canonical SMILES for 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate is Cc1ccc(Sc2ccccc2NC(=O)CN(CCOS(C)(=O)=O)S(C)(=O)=O)c(C)c1.
What is the InChIKey of 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate?
The InChIKey is BKHJLOGRIIBHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S3/c1-15-9-10-18(16(2)13-15)29-19-8-6-5-7-17(19)21-20(23)14-22(30(3,24)25)11-12-28-31(4,26)27/h5-10,13H,11-12,14H2,1-4H3,(H,21,23).
What are the key properties of 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate?
2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate has a molecular weight of 486.64 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(2,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl]-methylsulfonylamino]ethyl methanesulfonate is sourced from PubChem (CID 126602088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).