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

C28H29ClN2O5S — CID 100790203

IUPACethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C28H29ClN2O5S/c1-3-36-27(33)28(16-17-28)22-8-12-24(13-9-22)30-26(32)19-31(18-21-6-10-23(29)11-7-21)37(34,35)25-14-4-20(2)5-15-25/h4-15H,3,16-19H2,1-2H3,(H,30,32)
InChIKeyAKVZEWNFXPWNSC-UHFFFAOYSA-N
MW541.07 g/mol
LogP5.07
Rot. Bonds10

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

ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 100790203) has the molecular formula C28H29ClN2O5S and a molecular weight of 541.07 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID100790203
Molecular FormulaC28H29ClN2O5S
Molecular Weight541.07 g/mol
Exact Mass540.15
IUPAC Nameethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C28H29ClN2O5S/c1-3-36-27(33)28(16-17-28)22-8-12-24(13-9-22)30-26(32)19-31(18-21-6-10-23(29)11-7-21)37(34,35)25-14-4-20(2)5-15-25/h4-15H,3,16-19H2,1-2H3,(H,30,32)
InChIKeyAKVZEWNFXPWNSC-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-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[[2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100793723
ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100790947
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-ethoxyphenyl)acetamide
CID 2173217
ethyl 1-[4-[[2-[benzenesulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100792054
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3474931
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
ethyl 4-[[2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 1333816
ethyl 2-[4-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100792965
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(4-methoxyphenyl)acetamide
CID 126012291
N-(3-chloro-4-methoxyphenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetamide
CID 3372862
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)acetamide
CID 22781566

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate (CID 100790203) is ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3)S(=O)(=O)c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is AKVZEWNFXPWNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5S/c1-3-36-27(33)28(16-17-28)22-8-12-24(13-9-22)30-26(32)19-31(18-21-6-10-23(29)11-7-21)37(34,35)25-14-4-20(2)5-15-25/h4-15H,3,16-19H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-[4-[[2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[[2-[(4-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-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 100790203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).