trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid

C29H25ClN2O4S — CID 25263205

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCc2ccncc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H25ClN2O4S/c30-25-10-6-22(7-11-25)23-8-12-26(13-9-23)37(35,36)32(19-16-21-14-17-31-18-15-21)29(28(33)34)20-27(29)24-4-2-1-3-5-24/h1-15,17-18,27H,16,19-20H2,(H,33,34)/t27-,29+/m0/s1
InChIKeyOZHGIROJDCNNSG-LMSSTIIKSA-N
MW533.05 g/mol
LogP5.65
Rot. Bonds9

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263205) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263205
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCc2ccncc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H25ClN2O4S/c30-25-10-6-22(7-11-25)23-8-12-26(13-9-23)37(35,36)32(19-16-21-14-17-31-18-15-21)29(28(33)34)20-27(29)24-4-2-1-3-5-24/h1-15,17-18,27H,16,19-20H2,(H,33,34)/t27-,29+/m0/s1
InChIKeyOZHGIROJDCNNSG-LMSSTIIKSA-N
XLogP5.65
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.05
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

Cgs 22652
CID 131717
6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(pyridin-3-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263206
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(pyridin-2-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263207
8-(4-Chloro-benzenesulfonylamino)-7-pyridin-3-yl-octanoic acid
CID 10047212
8-(4-Chloro-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10072583
8-(4-Chloro-benzenesulfonylamino)-3-(4-pyridin-3-yl-butyl)-octanoic acid
CID 10073256
5-(4-(2-(4-Chlorobenzenesulphonylamino)ethyl)phenyl)-5-(3-pyridyl)pentanoic acid
CID 10096378
(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
CID 10253361

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263205) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(N(CCc2ccncc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is OZHGIROJDCNNSG-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c30-25-10-6-22(7-11-25)23-8-12-26(13-9-23)37(35,36)32(19-16-21-14-17-31-18-15-21)29(28(33)34)20-27(29)24-4-2-1-3-5-24/h1-15,17-18,27H,16,19-20H2,(H,33,34)/t27-,29+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 533.05 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-4-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).