4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione

C23H24N4O6S — CID 27085133

IUPAC4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C23H24N4O6S/c28-22-19-6-3-7-20(27(30)31)21(19)23(29)26(22)15-24-10-12-25(13-11-24)34(32,33)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13,15H2
InChIKeyBAUOMKXZNBJTFI-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.03
Rot. Bonds5

About 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione

4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 27085133) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID27085133
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC Name4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C23H24N4O6S/c28-22-19-6-3-7-20(27(30)31)21(19)23(29)26(22)15-24-10-12-25(13-11-24)34(32,33)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13,15H2
InChIKeyBAUOMKXZNBJTFI-UHFFFAOYSA-N
XLogP2.03
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(morpholin-4-ylmethyl)-4-nitroisoindole-1,3-dione
CID 747319
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4015126
4-nitro-2-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 35869396
2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione
CID 27078841
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-one
CID 43084113
1-[(3-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073961
3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-ol
CID 51225596
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-2-one
CID 110665602
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
1-(2-chlorophenyl)sulfonyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 26945246
3-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 31583091

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione (CID 27085133) is 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is BAUOMKXZNBJTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c28-22-19-6-3-7-20(27(30)31)21(19)23(29)26(22)15-24-10-12-25(13-11-24)34(32,33)18-9-8-16-4-1-2-5-17(16)14-18/h3,6-9,14H,1-2,4-5,10-13,15H2.
What are the key properties of 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione?
4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 484.53 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 27085133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).