(2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C19H19N3O5S — CID 8917851

IUPAC(2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19N3O5S/c1-12(22-18(24)15-6-4-5-7-16(15)19(22)25)17(23)20-13-8-10-14(11-9-13)28(26,27)21(2)3/h4-12H,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyKJHDAKAHHCBJED-LBPRGKRZSA-N
MW401.44 g/mol
LogP1.56
Rot. Bonds5

About (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

(2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 8917851) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID8917851
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H19N3O5S/c1-12(22-18(24)15-6-4-5-7-16(15)19(22)25)17(23)20-13-8-10-14(11-9-13)28(26,27)21(2)3/h4-12H,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyKJHDAKAHHCBJED-LBPRGKRZSA-N
XLogP1.56
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 4523065
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
2-(1,3-dioxoisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3340504
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 55374352
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 55340898
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3119946
2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169182
(2S)-N-(3-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7104334

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 8917851) is (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is KJHDAKAHHCBJED-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12(22-18(24)15-6-4-5-7-16(15)19(22)25)17(23)20-13-8-10-14(11-9-13)28(26,27)21(2)3/h4-12H,1-3H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
(2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 401.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(dimethylsulfamoyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 8917851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).