ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate

C21H25N3O7S — CID 108932294

IUPACethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N3O7S/c1-3-30-21(27)31-18-11-7-16(8-12-18)20(26)23-14-4-13-22-19(25)15-5-9-17(10-6-15)24-32(2,28)29/h5-12,24H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGLPNQAANCDKSHG-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.14
Rot. Bonds10

About ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate

ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate (PubChem CID 108932294) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
PubChem CID108932294
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Nameethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H25N3O7S/c1-3-30-21(27)31-18-11-7-16(8-12-18)20(26)23-14-4-13-22-19(25)15-5-9-17(10-6-15)24-32(2,28)29/h5-12,24H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGLPNQAANCDKSHG-UHFFFAOYSA-N
XLogP2.14
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932436
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
N-[4-(4-fluorophenoxy)butyl]-4-(methanesulfonamido)benzamide
CID 42123150
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide
CID 108924285

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate (CID 108932294) is ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate?
The InChIKey is GLPNQAANCDKSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-3-30-21(27)31-18-11-7-16(8-12-18)20(26)23-14-4-13-22-19(25)15-5-9-17(10-6-15)24-32(2,28)29/h5-12,24H,3-4,13-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate has a molecular weight of 463.51 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).