[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

C22H22N2O5S2 — CID 42003252

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C22H22N2O5S2/c1-23(15-19-11-7-13-30-19)21(25)16-29-22(26)17-8-6-12-20(14-17)31(27,28)24(2)18-9-4-3-5-10-18/h3-14H,15-16H2,1-2H3
InChIKeyYLACBJNFTYURTB-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.39
Rot. Bonds8

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 42003252) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID42003252
Molecular FormulaC22H22N2O5S2
Molecular Weight458.56 g/mol
Exact Mass458.10
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C22H22N2O5S2/c1-23(15-19-11-7-13-30-19)21(25)16-29-22(26)17-8-6-12-20(14-17)31(27,28)24(2)18-9-4-3-5-10-18/h3-14H,15-16H2,1-2H3
InChIKeyYLACBJNFTYURTB-UHFFFAOYSA-N
XLogP3.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 16530670
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2419733
2-chloroprop-2-enyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 27011553
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-(tert-butylamino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577529
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577443
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-chloro-5-[methyl(phenyl)sulfamoyl]benzoate
CID 2577371
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(thiophen-2-ylmethylsulfamoyl)benzoate
CID 55403385
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate (CID 42003252) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is CN(Cc1cccs1)C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is YLACBJNFTYURTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c1-23(15-19-11-7-13-30-19)21(25)16-29-22(26)17-8-6-12-20(14-17)31(27,28)24(2)18-9-4-3-5-10-18/h3-14H,15-16H2,1-2H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 458.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42003252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).