ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate

C21H21NO4S — CID 130328171

IUPACethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(CS(=O)(=O)c2ccccc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H21NO4S/c1-2-26-20(23)13-21(11-12-21)15-27(24,25)19-6-4-3-5-18(19)17-9-7-16(14-22)8-10-17/h3-10H,2,11-13,15H2,1H3
InChIKeyLOZRFDPWMZGKSG-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.73
Rot. Bonds7

About ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate

ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate (PubChem CID 130328171) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate
PubChem CID130328171
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Nameethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1(CS(=O)(=O)c2ccccc2-c2ccc(C#N)cc2)CC1
InChIInChI=1S/C21H21NO4S/c1-2-26-20(23)13-21(11-12-21)15-27(24,25)19-6-4-3-5-18(19)17-9-7-16(14-22)8-10-17/h3-10H,2,11-13,15H2,1H3
InChIKeyLOZRFDPWMZGKSG-UHFFFAOYSA-N
XLogP3.73
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
2-[1-[(4-cyanophenyl)sulfonylmethyl]cyclopropyl]ethyl acetate
CID 174843811
2-[1-[[2-(4-cyanophenyl)phenyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 118902133
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
methyl 2-[1-[(2-cyanophenyl)methylsulfonylmethyl]cyclopropyl]acetate
CID 107776668
ethyl 2-[(2-cyanophenyl)sulfonyl-methylamino]acetate
CID 54943099
benzonitrile;ethyl acetate;hydrate
CID 174550045
2-(4-cyanophenyl)benzoic acid
CID 2757952
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
ethyl 4-[(2-phenylphenyl)sulfonylamino]butanoate
CID 134061973
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate (CID 130328171) is ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate is CCOC(=O)CC1(CS(=O)(=O)c2ccccc2-c2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate?
The InChIKey is LOZRFDPWMZGKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-2-26-20(23)13-21(11-12-21)15-27(24,25)19-6-4-3-5-18(19)17-9-7-16(14-22)8-10-17/h3-10H,2,11-13,15H2,1H3.
What are the key properties of ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate?
ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 130328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).