(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

C25H21ClN2O6S — CID 54443289

IUPAC(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O6S/c26-18-11-7-16(8-12-18)17-9-13-19(14-10-17)35(33,34)27-22(25(31)32)6-3-15-28-23(29)20-4-1-2-5-21(20)24(28)30/h1-2,4-5,7-14,22,27H,3,6,15H2,(H,31,32)/t22-/m0/s1
InChIKeyWPQOWKNXHYOSPG-QFIPXVFZSA-N
MW512.97 g/mol
LogP3.81
Rot. Bonds9

About (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 54443289) has the molecular formula C25H21ClN2O6S and a molecular weight of 512.97 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID54443289
Molecular FormulaC25H21ClN2O6S
Molecular Weight512.97 g/mol
Exact Mass512.08
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESO=C(O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClN2O6S/c26-18-11-7-16(8-12-18)17-9-13-19(14-10-17)35(33,34)27-22(25(31)32)6-3-15-28-23(29)20-4-1-2-5-21(20)24(28)30/h1-2,4-5,7-14,22,27H,3,6,15H2,(H,31,32)/t22-/m0/s1
InChIKeyWPQOWKNXHYOSPG-QFIPXVFZSA-N
XLogP3.81
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 18682832
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 59879552
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 54293775
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(1-methylpyrrole-2-carbonyl)amino]pentanoic acid
CID 18682739
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[(2,3-difluorobenzoyl)amino]pentanoic acid
CID 18682745
5-[[4-carboxy-4-[[4-(4-chlorophenyl)phenyl]sulfonylamino]butyl]amino]-5-oxo-2-phenylpentanoic acid
CID 18682835
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
(2S)-2-[(4-chlorophenyl)sulfonylamino]pentanoic acid
CID 788533
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-fluorobutanoic acid
CID 59001025
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(dimethylamino)benzoyl]amino]pentanoic acid
CID 18682756
2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 18682766

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (CID 54443289) is (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is O=C(O)[C@H](CCCN1C(=O)c2ccccc2C1=O)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is WPQOWKNXHYOSPG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H21ClN2O6S/c26-18-11-7-16(8-12-18)17-9-13-19(14-10-17)35(33,34)27-22(25(31)32)6-3-15-28-23(29)20-4-1-2-5-21(20)24(28)30/h1-2,4-5,7-14,22,27H,3,6,15H2,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 512.97 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 54443289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).