3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid

C36H28ClNO7S — CID 25073462

IUPAC3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN([C@]2(C(=O)O)C[C@H]2c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C36H28ClNO7S/c37-29-16-12-25(13-17-29)26-14-18-32(19-15-26)46(43,44)38(23-24-6-4-8-28(20-24)34(39)40)36(35(41)42)22-33(36)27-7-5-11-31(21-27)45-30-9-2-1-3-10-30/h1-21,33H,22-23H2,(H,39,40)(H,41,42)/t33-,36+/m0/s1
InChIKeyDOWKKAUTXXYTTR-MSEJLTFDSA-N
MW654.14 g/mol
LogP7.70
Rot. Bonds11

About 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid

3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 25073462) has the molecular formula C36H28ClNO7S and a molecular weight of 654.14 g/mol. Its IUPAC name is 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID25073462
Molecular FormulaC36H28ClNO7S
Molecular Weight654.14 g/mol
Exact Mass653.13
IUPAC Name3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN([C@]2(C(=O)O)C[C@H]2c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C36H28ClNO7S/c37-29-16-12-25(13-17-29)26-14-18-32(19-15-26)46(43,44)38(23-24-6-4-8-28(20-24)34(39)40)36(35(41)42)22-33(36)27-7-5-11-31(21-27)45-30-9-2-1-3-10-30/h1-21,33H,22-23H2,(H,39,40)(H,41,42)/t33-,36+/m0/s1
InChIKeyDOWKKAUTXXYTTR-MSEJLTFDSA-N
XLogP7.70
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid (CID 25073462) is 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid is O=C(O)c1cccc(CN([C@]2(C(=O)O)C[C@H]2c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is DOWKKAUTXXYTTR-MSEJLTFDSA-N. The full InChI is InChI=1S/C36H28ClNO7S/c37-29-16-12-25(13-17-29)26-14-18-32(19-15-26)46(43,44)38(23-24-6-4-8-28(20-24)34(39)40)36(35(41)42)22-33(36)27-7-5-11-31(21-27)45-30-9-2-1-3-10-30/h1-21,33H,22-23H2,(H,39,40)(H,41,42)/t33-,36+/m0/s1.
What are the key properties of 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 654.14 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 25073462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).