2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

C21H25N3O7S — CID 51518190

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H25N3O7S/c1-30-18-7-6-14(32(28,29)23-8-10-31-11-9-23)12-17(18)22-19(25)13-24-20(26)15-4-2-3-5-16(15)21(24)27/h2-3,6-7,12,15-16H,4-5,8-11,13H2,1H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyBGMNUSBVWGUKTC-HZPDHXFCSA-N
MW463.51 g/mol
LogP0.61
Rot. Bonds6

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 51518190) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID51518190
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C21H25N3O7S/c1-30-18-7-6-14(32(28,29)23-8-10-31-11-9-23)12-17(18)22-19(25)13-24-20(26)15-4-2-3-5-16(15)21(24)27/h2-3,6-7,12,15-16H,4-5,8-11,13H2,1H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyBGMNUSBVWGUKTC-HZPDHXFCSA-N
XLogP0.61
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 4965549
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylsulfanylacetamide
CID 8746733
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 25361418
(1R)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 8746747
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-naphthalen-2-ylacetamide
CID 26065527
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159
2-(2-chlorophenyl)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 15944808
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 7733250
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-methylpropanamide
CID 8746778
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 24686157
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(3-methoxyphenyl)acetamide
CID 7998229

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 51518190) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is BGMNUSBVWGUKTC-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-30-18-7-6-14(32(28,29)23-8-10-31-11-9-23)12-17(18)22-19(25)13-24-20(26)15-4-2-3-5-16(15)21(24)27/h2-3,6-7,12,15-16H,4-5,8-11,13H2,1H3,(H,22,25)/t15-,16-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 463.51 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 51518190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).