(2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C26H25N3O6S — CID 15945143

IUPAC(2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25N3O6S/c1-28(2)36(33,34)18-13-14-23(35-3)21(16-18)27-24(30)22(15-17-9-5-4-6-10-17)29-25(31)19-11-7-8-12-20(19)26(29)32/h4-14,16,22H,15H2,1-3H3,(H,27,30)/t22-/m0/s1
InChIKeyYKIWOGRTYNAFIO-QFIPXVFZSA-N
MW507.57 g/mol
LogP2.79
Rot. Bonds8

About (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

(2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 15945143) has the molecular formula C26H25N3O6S and a molecular weight of 507.57 g/mol. Its IUPAC name is (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
PubChem CID15945143
Molecular FormulaC26H25N3O6S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC Name(2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H25N3O6S/c1-28(2)36(33,34)18-13-14-23(35-3)21(16-18)27-24(30)22(15-17-9-5-4-6-10-17)29-25(31)19-11-7-8-12-20(19)26(29)32/h4-14,16,22H,15H2,1-3H3,(H,27,30)/t22-/m0/s1
InChIKeyYKIWOGRTYNAFIO-QFIPXVFZSA-N
XLogP2.79
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 15945143) is (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
The InChIKey is YKIWOGRTYNAFIO-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25N3O6S/c1-28(2)36(33,34)18-13-14-23(35-3)21(16-18)27-24(30)22(15-17-9-5-4-6-10-17)29-25(31)19-11-7-8-12-20(19)26(29)32/h4-14,16,22H,15H2,1-3H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?
(2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 507.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 15945143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).