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

C29H25ClN2O4S — CID 25263207

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H25ClN2O4S/c30-24-13-9-21(10-14-24)22-11-15-26(16-12-22)37(35,36)32(19-17-25-8-4-5-18-31-25)29(28(33)34)20-27(29)23-6-2-1-3-7-23/h1-16,18,27H,17,19-20H2,(H,33,34)/t27-,29+/m0/s1
InChIKeyCSFPZJHLHGGHKW-LMSSTIIKSA-N
MW533.05 g/mol
LogP5.65
Rot. Bonds9

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

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263207) 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-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263207
Molecular FormulaC29H25ClN2O4S
Molecular Weight533.05 g/mol
Exact Mass532.12
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H25ClN2O4S/c30-24-13-9-21(10-14-24)22-11-15-26(16-12-22)37(35,36)32(19-17-25-8-4-5-18-31-25)29(28(33)34)20-27(29)23-6-2-1-3-7-23/h1-16,18,27H,17,19-20H2,(H,33,34)/t27-,29+/m0/s1
InChIKeyCSFPZJHLHGGHKW-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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263207) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(N(CCc2ccccn2)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-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is CSFPZJHLHGGHKW-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c30-24-13-9-21(10-14-24)22-11-15-26(16-12-22)37(35,36)32(19-17-25-8-4-5-18-31-25)29(28(33)34)20-27(29)23-6-2-1-3-7-23/h1-16,18,27H,17,19-20H2,(H,33,34)/t27-,29+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-pyridin-2-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-2-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).