trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid

C29H24ClN5O4S — CID 25263216

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCn2cnc3ncncc32)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H24ClN5O4S/c30-23-10-6-20(7-11-23)21-8-12-24(13-9-21)40(38,39)35(15-14-34-19-33-27-26(34)17-31-18-32-27)29(28(36)37)16-25(29)22-4-2-1-3-5-22/h1-13,17-19,25H,14-16H2,(H,36,37)/t25-,29+/m0/s1
InChIKeyPIONVOKWIXNLPB-ABYGYWHVSA-N
MW574.06 g/mol
LogP4.85
Rot. Bonds9

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25263216) has the molecular formula C29H24ClN5O4S and a molecular weight of 574.06 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25263216
Molecular FormulaC29H24ClN5O4S
Molecular Weight574.06 g/mol
Exact Mass573.12
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCn2cnc3ncncc32)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C29H24ClN5O4S/c30-23-10-6-20(7-11-23)21-8-12-24(13-9-21)40(38,39)35(15-14-34-19-33-27-26(34)17-31-18-32-27)29(28(36)37)16-25(29)22-4-2-1-3-5-22/h1-13,17-19,25H,14-16H2,(H,36,37)/t25-,29+/m0/s1
InChIKeyPIONVOKWIXNLPB-ABYGYWHVSA-N
XLogP4.85
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25263216) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)[C@@]1(N(CCn2cnc3ncncc32)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-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PIONVOKWIXNLPB-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H24ClN5O4S/c30-23-10-6-20(7-11-23)21-8-12-24(13-9-21)40(38,39)35(15-14-34-19-33-27-26(34)17-31-18-32-27)29(28(36)37)16-25(29)22-4-2-1-3-5-22/h1-13,17-19,25H,14-16H2,(H,36,37)/t25-,29+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 574.06 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25263216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).