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

C29H24ClN5O4S — CID 25256845

IUPACtrans-(1S,2R)-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+/m1/s1
InChIKeyPIONVOKWIXNLPB-IRPSRAIASA-N
MW574.06 g/mol
LogP4.85
Rot. Bonds9

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

trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 25256845) has the molecular formula C29H24ClN5O4S and a molecular weight of 574.06 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID25256845
Molecular FormulaC29H24ClN5O4S
Molecular Weight574.06 g/mol
Exact Mass573.12
IUPAC Nametrans-(1S,2R)-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+/m1/s1
InChIKeyPIONVOKWIXNLPB-IRPSRAIASA-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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Related Compounds

(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(1H-imidazol-1-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263208
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(7H-purin-7-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263216
(1R,2S)-1-{[4-(4-chlorophenyl)benzene][2-(9H-purin-9-yl)ethyl]sulfonamido}-2-phenylcyclopropane-1-carboxylic acid
CID 25263217
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44201336
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-9-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 44582139
1-[4-[(2-Butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorophenyl]sulfonylpiperidine-2-carboxylic acid
CID 44211390
1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 11341946
1-[2-[[(1R,2S)-1-carboxy-2-phenylcyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid
CID 25069989
trans-(1R,2S)-1-[1H-benzimidazol-2-ylmethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 25072570
1-[2-[(1-Carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]imidazole-2-carboxylic acid
CID 59817515
1-[[4-(4-Chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)imidazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 59817537
(2S)-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67745353

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid (CID 25256845) is trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-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-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is PIONVOKWIXNLPB-IRPSRAIASA-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+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-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-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25256845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).