[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

C21H25N3O6S — CID 2511945

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NC(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-14(2)12-22-21(27)23-19(25)13-30-20(26)16-6-10-18(11-7-16)31(28,29)24-17-8-4-15(3)5-9-17/h4-11,14,24H,12-13H2,1-3H3,(H2,22,23,25,27)
InChIKeyBZGJZMAWOXUXOS-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.43
Rot. Bonds8

About [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 2511945) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID2511945
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NC(=O)NCC(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O6S/c1-14(2)12-22-21(27)23-19(25)13-30-20(26)16-6-10-18(11-7-16)31(28,29)24-17-8-4-15(3)5-9-17/h4-11,14,24H,12-13H2,1-3H3,(H2,22,23,25,27)
InChIKeyBZGJZMAWOXUXOS-UHFFFAOYSA-N
XLogP2.43
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 2527547
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(phenylsulfamoyl)benzoate
CID 2450471
(2-amino-2-oxoethyl) 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511957
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 2511770
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2,5-dimethylphenyl)sulfonylamino]benzoate
CID 2626936
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
phenacyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46675318
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42967803
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522026
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538101

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate (CID 2511945) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)NC(=O)NCC(C)C)cc2)cc1.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is BZGJZMAWOXUXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-14(2)12-22-21(27)23-19(25)13-30-20(26)16-6-10-18(11-7-16)31(28,29)24-17-8-4-15(3)5-9-17/h4-11,14,24H,12-13H2,1-3H3,(H2,22,23,25,27).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).