trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C28H25ClN2O6S — CID 25263200

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C1CCC(=O)N1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H25ClN2O6S/c29-22-10-6-19(7-11-22)20-8-12-23(13-9-20)38(36,37)31(17-16-30-25(32)14-15-26(30)33)28(27(34)35)18-24(28)21-4-2-1-3-5-21/h1-13,24H,14-18H2,(H,34,35)/t24-,28+/m0/s1
InChIKeyULPTZGQSFJCQJX-RBJSKKJNSA-N
MW553.04 g/mol
LogP4.16
Rot. Bonds9

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263200) has the molecular formula C28H25ClN2O6S and a molecular weight of 553.04 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263200
Molecular FormulaC28H25ClN2O6S
Molecular Weight553.04 g/mol
Exact Mass552.11
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C1CCC(=O)N1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H25ClN2O6S/c29-22-10-6-19(7-11-22)20-8-12-23(13-9-20)38(36,37)31(17-16-30-25(32)14-15-26(30)33)28(27(34)35)18-24(28)21-4-2-1-3-5-21/h1-13,24H,14-18H2,(H,34,35)/t24-,28+/m0/s1
InChIKeyULPTZGQSFJCQJX-RBJSKKJNSA-N
XLogP4.16
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(2-oxopyrrolidin-1-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263191
(1R,2S)-1-({[4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine-1-]sulfonyl}[2-(2-oxopyrrolidin-1-yl)ethyl]amino)-2-phenylcyclopropane-1-carboxylic acid
CID 25263193
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263201
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(2-oxopiperidin-1-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263202
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(2-oxo-1,3-oxazinan-3-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263203
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263204
(2R)-2-{[4-(4-chlorophenyl)benzene](methyl)sulfonamido}-3-phenylpropanoic acid
CID 25263184
(2R)-2-{[4-(4-chlorophenyl)benzene][2-(2-oxopyrrolidin-1-yl)ethyl]sulfonamido}-3-phenylpropanoic acid
CID 25263190
6-(4-Chloro-phenyl)-3-{2-cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-ethylcarbamoyl]-ethylcarbamoyl}-hexanoic acid
CID 44314970
(2S)-2-{[4-(4-chlorophenyl)benzene](methyl)sulfonamido}-3-phenylpropanoic acid
CID 25263185
(2R)-2-{[4-(4-chlorophenyl)benzene](cyclopropylmethyl)sulfonamido}-3-phenylpropanoic acid
CID 25263186
(2R)-2-{[4-(4-chlorophenyl)benzene](cyclohexylmethyl)sulfonamido}-3-phenylpropanoic acid
CID 25263187

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263200) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is O=C1CCC(=O)N1CCN([C@]1(C(=O)O)C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is ULPTZGQSFJCQJX-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H25ClN2O6S/c29-22-10-6-19(7-11-22)20-8-12-23(13-9-20)38(36,37)31(17-16-30-25(32)14-15-26(30)33)28(27(34)35)18-24(28)21-4-2-1-3-5-21/h1-13,24H,14-18H2,(H,34,35)/t24-,28+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 553.04 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).