(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid

C25H23ClN2O5S — CID 59879552

IUPAC(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCN1Cc2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O5S/c26-20-11-7-17(8-12-20)18-9-13-21(14-10-18)34(32,33)27-23(25(30)31)6-3-15-28-16-19-4-1-2-5-22(19)24(28)29/h1-2,4-5,7-14,23,27H,3,6,15-16H2,(H,30,31)/t23-/m0/s1
InChIKeyIQTMJNVOJQIPFZ-QHCPKHFHSA-N
MW498.99 g/mol
LogP4.17
Rot. Bonds9

About (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid (PubChem CID 59879552) has the molecular formula C25H23ClN2O5S and a molecular weight of 498.99 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
PubChem CID59879552
Molecular FormulaC25H23ClN2O5S
Molecular Weight498.99 g/mol
Exact Mass498.10
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCN1Cc2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClN2O5S/c26-20-11-7-17(8-12-20)18-9-13-21(14-10-18)34(32,33)27-23(25(30)31)6-3-15-28-16-19-4-1-2-5-22(19)24(28)29/h1-2,4-5,7-14,23,27H,3,6,15-16H2,(H,30,31)/t23-/m0/s1
InChIKeyIQTMJNVOJQIPFZ-QHCPKHFHSA-N
XLogP4.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid (CID 59879552) is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid is O=C(O)[C@H](CCCN1Cc2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
The InChIKey is IQTMJNVOJQIPFZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23ClN2O5S/c26-20-11-7-17(8-12-20)18-9-13-21(14-10-18)34(32,33)27-23(25(30)31)6-3-15-28-16-19-4-1-2-5-22(19)24(28)29/h1-2,4-5,7-14,23,27H,3,6,15-16H2,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid?
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid has a molecular weight of 498.99 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid is sourced from PubChem (CID 59879552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).