3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide

C23H29N3O5S — CID 97012048

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H29N3O5S/c27-21(12-15-26-22(28)19-6-2-3-7-20(19)23(26)29)24-16-17-8-10-18(11-9-17)32(30,31)25-13-4-1-5-14-25/h2-3,8-11,19-20H,1,4-7,12-16H2,(H,24,27)/t19-,20-/m1/s1
InChIKeyBJTYKMSBJUTKTO-WOJBJXKFSA-N
MW459.57 g/mol
LogP1.82
Rot. Bonds7

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 97012048) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID97012048
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H29N3O5S/c27-21(12-15-26-22(28)19-6-2-3-7-20(19)23(26)29)24-16-17-8-10-18(11-9-17)32(30,31)25-13-4-1-5-14-25/h2-3,8-11,19-20H,1,4-7,12-16H2,(H,24,27)/t19-,20-/m1/s1
InChIKeyBJTYKMSBJUTKTO-WOJBJXKFSA-N
XLogP1.82
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.82
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-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 19916567
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31642687
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 51512136
6-(1,3-dioxoisoindol-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]hexanamide
CID 108759249
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 134012322
3-(4-fluorophenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 18116547
N-[4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)methylamino]butyl]cyclopropanecarboxamide
CID 46483108
(3aR,7aS)-2-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2578146
2-cyclopentyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 51197507
7-amino-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]heptanamide;hydrochloride
CID 119690920
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095
N-[2-oxo-2-[(4-piperidin-1-ylsulfonylphenyl)methylamino]ethyl]cyclopropanecarboxamide
CID 55634285

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (CID 97012048) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide is O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is BJTYKMSBJUTKTO-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H29N3O5S/c27-21(12-15-26-22(28)19-6-2-3-7-20(19)23(26)29)24-16-17-8-10-18(11-9-17)32(30,31)25-13-4-1-5-14-25/h2-3,8-11,19-20H,1,4-7,12-16H2,(H,24,27)/t19-,20-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 459.57 g/mol, XLogP of 1.82, 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-piperidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 97012048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).