3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide

C22H29N3O5S — CID 98307099

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1C
InChIInChI=1S/C22H29N3O5S/c1-4-24(5-2)31(29,30)19-14-16(11-10-15(19)3)23-20(26)12-13-25-21(27)17-8-6-7-9-18(17)22(25)28/h6-7,10-11,14,17-18H,4-5,8-9,12-13H2,1-3H3,(H,23,26)/t17-,18-/m1/s1
InChIKeyHOQKEFMTUNRLQE-QZTJIDSGSA-N
MW447.56 g/mol
LogP2.31
Rot. Bonds8

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide (PubChem CID 98307099) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
PubChem CID98307099
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1C
InChIInChI=1S/C22H29N3O5S/c1-4-24(5-2)31(29,30)19-14-16(11-10-15(19)3)23-20(26)12-13-25-21(27)17-8-6-7-9-18(17)22(25)28/h6-7,10-11,14,17-18H,4-5,8-9,12-13H2,1-3H3,(H,23,26)/t17-,18-/m1/s1
InChIKeyHOQKEFMTUNRLQE-QZTJIDSGSA-N
XLogP2.31
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
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

4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)butanamide
CID 8835335
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(3,6-dioxo-1H-pyridazin-2-yl)propanamide
CID 4840413
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
CID 9107009
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
2-[[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]amino]-N-methylacetamide
CID 8771644
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]propanamide
CID 92815262
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
CID 7987430
7-amino-N-[3-(diethylsulfamoyl)-4-methylphenyl]heptanamide;hydrochloride
CID 119674944
ethyl 4-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]benzoate
CID 4826489
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide (CID 98307099) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)ccc1C.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
The InChIKey is HOQKEFMTUNRLQE-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-4-24(5-2)31(29,30)19-14-16(11-10-15(19)3)23-20(26)12-13-25-21(27)17-8-6-7-9-18(17)22(25)28/h6-7,10-11,14,17-18H,4-5,8-9,12-13H2,1-3H3,(H,23,26)/t17-,18-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide has a molecular weight of 447.56 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide is sourced from PubChem (CID 98307099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).