ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate

C28H29ClN2O5S — CID 100793723

IUPACethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C28H29ClN2O5S/c1-3-36-27(33)28(16-17-28)22-10-12-23(13-11-22)30-26(32)19-31(18-21-6-4-5-7-25(21)29)37(34,35)24-14-8-20(2)9-15-24/h4-15H,3,16-19H2,1-2H3,(H,30,32)
InChIKeyTVXFQHAAVRUEEK-UHFFFAOYSA-N
MW541.07 g/mol
LogP5.07
Rot. Bonds10

About ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 100793723) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID100793723
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Nameethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C28H29ClN2O5S/c1-3-36-27(33)28(16-17-28)22-10-12-23(13-11-22)30-26(32)19-31(18-21-6-4-5-7-25(21)29)37(34,35)24-14-8-20(2)9-15-24/h4-15H,3,16-19H2,1-2H3,(H,30,32)
InChIKeyTVXFQHAAVRUEEK-UHFFFAOYSA-N
XLogP5.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)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-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100792054
ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100790203
N-(4-acetamidophenyl)-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083141
methyl 4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 126069396
ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100790947
N-(3-chloro-4-methylphenyl)-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069656
N-(2-chlorophenyl)-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069248
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 126058172
2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-(4-chlorophenyl)acetamide
CID 126204931
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 1284016
2-[4-[[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]amino]phenyl]acetamide
CID 100794687
2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 4683332

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (CID 100793723) is ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccccc3Cl)S(=O)(=O)c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is TVXFQHAAVRUEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-3-36-27(33)28(16-17-28)22-10-12-23(13-11-22)30-26(32)19-31(18-21-6-4-5-7-25(21)29)37(34,35)24-14-8-20(2)9-15-24/h4-15H,3,16-19H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 541.07 g/mol, XLogP of 5.07, 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-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100793723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).