3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide

C24H31N3O5S — CID 124808882

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O5S/c1-26(18-7-3-2-4-8-18)33(31,32)19-13-11-17(12-14-19)25-22(28)15-16-27-23(29)20-9-5-6-10-21(20)24(27)30/h5-6,11-14,18,20-21H,2-4,7-10,15-16H2,1H3,(H,25,28)/t20-,21-/m1/s1
InChIKeyGGJPSLSHVWDEKO-NHCUHLMSSA-N
MW473.60 g/mol
LogP2.92
Rot. Bonds7

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide (PubChem CID 124808882) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide
PubChem CID124808882
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C24H31N3O5S/c1-26(18-7-3-2-4-8-18)33(31,32)19-13-11-17(12-14-19)25-22(28)15-16-27-23(29)20-9-5-6-10-21(20)24(27)30/h5-6,11-14,18,20-21H,2-4,7-10,15-16H2,1H3,(H,25,28)/t20-,21-/m1/s1
InChIKeyGGJPSLSHVWDEKO-NHCUHLMSSA-N
XLogP2.92
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.92
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

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 7918663
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 30826352
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 19916567
4-[4-[cyclohexyl(methyl)sulfamoyl]anilino]-4-oxobutanoic acid
CID 1266303
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylsulfonylphenyl)propanamide
CID 9111820
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 92676154
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)propanamide
CID 7926043
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517
3-(2-chlorophenyl)-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide
CID 17178988
N-[3-[4-[cyclohexyl(methyl)sulfamoyl]anilino]-3-oxopropyl]benzamide
CID 26906866

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide (CID 124808882) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide?
The InChIKey is GGJPSLSHVWDEKO-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-26(18-7-3-2-4-8-18)33(31,32)19-13-11-17(12-14-19)25-22(28)15-16-27-23(29)20-9-5-6-10-21(20)24(27)30/h5-6,11-14,18,20-21H,2-4,7-10,15-16H2,1H3,(H,25,28)/t20-,21-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide has a molecular weight of 473.60 g/mol, XLogP of 2.92, 7 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-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 124808882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).