3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid

C36H35ClN2O8S — CID 59817508

IUPAC3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C2(C(=O)O)CC2c2cccc(OCCN3CCOCC3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C36H35ClN2O8S/c37-30-11-7-26(8-12-30)27-9-13-32(14-10-27)48(44,45)39(24-25-3-1-5-29(21-25)34(40)41)36(35(42)43)23-33(36)28-4-2-6-31(22-28)47-20-17-38-15-18-46-19-16-38/h1-14,21-22,33H,15-20,23-24H2,(H,40,41)(H,42,43)
InChIKeyFXYKXFJAHSIVRN-UHFFFAOYSA-N
MW691.20 g/mol
LogP5.62
Rot. Bonds13

About 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid

3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 59817508) has the molecular formula C36H35ClN2O8S and a molecular weight of 691.20 g/mol. Its IUPAC name is 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID59817508
Molecular FormulaC36H35ClN2O8S
Molecular Weight691.20 g/mol
Exact Mass690.18
IUPAC Name3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C2(C(=O)O)CC2c2cccc(OCCN3CCOCC3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C36H35ClN2O8S/c37-30-11-7-26(8-12-30)27-9-13-32(14-10-27)48(44,45)39(24-25-3-1-5-29(21-25)34(40)41)36(35(42)43)23-33(36)28-4-2-6-31(22-28)47-20-17-38-15-18-46-19-16-38/h1-14,21-22,33H,15-20,23-24H2,(H,40,41)(H,42,43)
InChIKeyFXYKXFJAHSIVRN-UHFFFAOYSA-N
XLogP5.62
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.20
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid (CID 59817508) is 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid is O=C(O)c1cccc(CN(C2(C(=O)O)CC2c2cccc(OCCN3CCOCC3)c2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is FXYKXFJAHSIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN2O8S/c37-30-11-7-26(8-12-30)27-9-13-32(14-10-27)48(44,45)39(24-25-3-1-5-29(21-25)34(40)41)36(35(42)43)23-33(36)28-4-2-6-31(22-28)47-20-17-38-15-18-46-19-16-38/h1-14,21-22,33H,15-20,23-24H2,(H,40,41)(H,42,43).
What are the key properties of 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid?
3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 691.20 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-carboxy-2-[3-(2-morpholin-4-ylethoxy)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 59817508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).