(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide

C22H31N3O5S — CID 41293196

IUPAC(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C
InChIInChI=1S/C22H31N3O5S/c1-5-24(6-2)31(29,30)19-13-16(12-11-14(19)3)23-20(26)15(4)25-21(27)17-9-7-8-10-18(17)22(25)28/h11-13,15,17-18H,5-10H2,1-4H3,(H,23,26)/t15-,17-,18-/m0/s1
InChIKeyQRKHBFAMMHEZTB-SZMVWBNQSA-N
MW449.57 g/mol
LogP2.53
Rot. Bonds7

About (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide

(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide (PubChem CID 41293196) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
PubChem CID41293196
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C
InChIInChI=1S/C22H31N3O5S/c1-5-24(6-2)31(29,30)19-13-16(12-11-14(19)3)23-20(26)15(4)25-21(27)17-9-7-8-10-18(17)22(25)28/h11-13,15,17-18H,5-10H2,1-4H3,(H,23,26)/t15-,17-,18-/m0/s1
InChIKeyQRKHBFAMMHEZTB-SZMVWBNQSA-N
XLogP2.53
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.53
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)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanamide
CID 8899039
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40809914
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 43025784
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R)-2-ethylthiomorpholin-4-yl]propanamide
CID 98768353
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 87040065
N-[3-(diethylsulfamoyl)-4-methylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46586044
N-[[3-(diethylsulfamoyl)-4-methylphenyl]carbamothioyl]cyclopentanecarboxamide
CID 3667035
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 8899041
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324279
[(2S)-1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772027
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
The IUPAC name of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide (CID 41293196) is (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
The canonical SMILES for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C.
What is the InChIKey of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
The InChIKey is QRKHBFAMMHEZTB-SZMVWBNQSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-5-24(6-2)31(29,30)19-13-16(12-11-14(19)3)23-20(26)15(4)25-21(27)17-9-7-8-10-18(17)22(25)28/h11-13,15,17-18H,5-10H2,1-4H3,(H,23,26)/t15-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide?
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide has a molecular weight of 449.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide is sourced from PubChem (CID 41293196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).