(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide

C20H25N3O6S — CID 98443174

IUPAC(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H25N3O6S/c1-12(23-19(25)14-7-5-6-8-15(14)20(23)26)18(24)21-13-9-10-16(29-4)17(11-13)30(27,28)22(2)3/h5-6,9-12,14-15H,7-8H2,1-4H3,(H,21,24)/t12-,14-,15+/m1/s1
InChIKeyGGAVSKMLBBVNMF-YUELXQCFSA-N
MW435.50 g/mol
LogP1.22
Rot. Bonds6

About (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide (PubChem CID 98443174) has the molecular formula C20H25N3O6S and a molecular weight of 435.50 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide
PubChem CID98443174
Molecular FormulaC20H25N3O6S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide
SMILESCOc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H25N3O6S/c1-12(23-19(25)14-7-5-6-8-15(14)20(23)26)18(24)21-13-9-10-16(29-4)17(11-13)30(27,28)22(2)3/h5-6,9-12,14-15H,7-8H2,1-4H3,(H,21,24)/t12-,14-,15+/m1/s1
InChIKeyGGAVSKMLBBVNMF-YUELXQCFSA-N
XLogP1.22
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 7611381
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 24513090
(2S,3S)-2-(carbamoylamino)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-methylpentanamide
CID 9474012
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-4-propan-2-ylbenzamide
CID 9106497
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]cyclobutanecarboxamide
CID 8849768
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 11944398
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072
(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide
CID 7470192
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 9109103

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide?
The IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide (CID 98443174) is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide?
The canonical SMILES for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide is COc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide?
The InChIKey is GGAVSKMLBBVNMF-YUELXQCFSA-N. The full InChI is InChI=1S/C20H25N3O6S/c1-12(23-19(25)14-7-5-6-8-15(14)20(23)26)18(24)21-13-9-10-16(29-4)17(11-13)30(27,28)22(2)3/h5-6,9-12,14-15H,7-8H2,1-4H3,(H,21,24)/t12-,14-,15+/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide?
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide has a molecular weight of 435.50 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]propanamide is sourced from PubChem (CID 98443174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).