(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

C19H23N3O5S — CID 18778138

IUPAC(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H23N3O5S/c1-12(22-18(24)15-4-2-3-5-16(15)19(22)25)17(23)21-11-10-13-6-8-14(9-7-13)28(20,26)27/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3,(H,21,23)(H2,20,26,27)/t12-,15?,16?/m0/s1
InChIKeyQHMCIZHANDGNTN-JQRITLKVSA-N
MW405.48 g/mol
LogP0.33
Rot. Bonds6

About (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (PubChem CID 18778138) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
PubChem CID18778138
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H23N3O5S/c1-12(22-18(24)15-4-2-3-5-16(15)19(22)25)17(23)21-11-10-13-6-8-14(9-7-13)28(20,26)27/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3,(H,21,23)(H2,20,26,27)/t12-,15?,16?/m0/s1
InChIKeyQHMCIZHANDGNTN-JQRITLKVSA-N
XLogP0.33
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2078489
N-[2-(4-sulfamoylphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64766938
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845622
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845626
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
(2R)-2-(4-phenylpiperazin-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 40715955
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110839448
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 11944398
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 30721204
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 155899837
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide (CID 18778138) is (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
The InChIKey is QHMCIZHANDGNTN-JQRITLKVSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-12(22-18(24)15-4-2-3-5-16(15)19(22)25)17(23)21-11-10-13-6-8-14(9-7-13)28(20,26)27/h2-3,6-9,12,15-16H,4-5,10-11H2,1H3,(H,21,23)(H2,20,26,27)/t12-,15?,16?/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide?
(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide has a molecular weight of 405.48 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide is sourced from PubChem (CID 18778138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).