ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate

C27H27FN2O5S — CID 100790947

IUPACethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H27FN2O5S/c1-2-35-26(32)27(16-17-27)21-8-12-23(13-9-21)29-25(31)19-30(18-20-6-4-3-5-7-20)36(33,34)24-14-10-22(28)11-15-24/h3-15H,2,16-19H2,1H3,(H,29,31)
InChIKeyRZYDJIVSTOJJCN-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.25
Rot. Bonds10

About ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 100790947) has the molecular formula C27H27FN2O5S and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID100790947
Molecular FormulaC27H27FN2O5S
Molecular Weight510.59 g/mol
Exact Mass510.16
IUPAC Nameethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H27FN2O5S/c1-2-35-26(32)27(16-17-27)21-8-12-23(13-9-21)29-25(31)19-30(18-20-6-4-3-5-7-20)36(33,34)24-14-10-22(28)11-15-24/h3-15H,2,16-19H2,1H3,(H,29,31)
InChIKeyRZYDJIVSTOJJCN-UHFFFAOYSA-N
XLogP4.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100790203
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100793723
ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100792054
2-[[4-(diethylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 1435666
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-phenoxyphenyl)acetamide
CID 126068032
ethyl 2-[4-[[2-[benzyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100789939
N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126063548
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-ethylacetamide
CID 30232535
2-[benzyl-(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 3292626

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (CID 100790947) is ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is RZYDJIVSTOJJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5S/c1-2-35-26(32)27(16-17-27)21-8-12-23(13-9-21)29-25(31)19-30(18-20-6-4-3-5-7-20)36(33,34)24-14-10-22(28)11-15-24/h3-15H,2,16-19H2,1H3,(H,29,31).
What are the key properties of ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100790947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).