methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate

C21H26N2O5S — CID 47956024

IUPACmethyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N(CC(=O)OC)Cc2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-22(5-2)21(25)18-11-13-19(14-12-18)29(26,27)23(16-20(24)28-3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyHPHKHOKPZSXKNJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.53
Rot. Bonds9

About methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate

methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate (PubChem CID 47956024) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate
PubChem CID47956024
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N(CC(=O)OC)Cc2ccccc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-4-22(5-2)21(25)18-11-13-19(14-12-18)29(26,27)23(16-20(24)28-3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyHPHKHOKPZSXKNJ-UHFFFAOYSA-N
XLogP2.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
CID 1119907
N-benzyl-4-(diethylsulfamoyl)-N-propylbenzamide
CID 55344716
2-[benzenesulfonyl(benzyl)amino]-N,N-diethylacetamide
CID 4780411
N-benzyl-N-ethyl-4-[methyl(phenyl)sulfamoyl]benzamide
CID 9098551
methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55513252
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-ethylacetamide
CID 30232535
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902
methyl 2-[(4-carbamoylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]acetate
CID 47070251

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate (CID 47956024) is methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate is CCN(CC)C(=O)c1ccc(S(=O)(=O)N(CC(=O)OC)Cc2ccccc2)cc1.
What is the InChIKey of methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate?
The InChIKey is HPHKHOKPZSXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-22(5-2)21(25)18-11-13-19(14-12-18)29(26,27)23(16-20(24)28-3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate?
methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate has a molecular weight of 418.52 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 47956024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).