5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one

C15H12N2O5S — CID 18179693

IUPAC5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2N1
InChIInChI=1S/C15H12N2O5S/c18-15-8-11-7-13(5-6-14(11)16-15)23(21,22)9-10-1-3-12(4-2-10)17(19)20/h1-7H,8-9H2,(H,16,18)
InChIKeyXJIWTXLIHPTCCS-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.06
Rot. Bonds4

About 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one

5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one (PubChem CID 18179693) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one
PubChem CID18179693
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2N1
InChIInChI=1S/C15H12N2O5S/c18-15-8-11-7-13(5-6-14(11)16-15)23(21,22)9-10-1-3-12(4-2-10)17(19)20/h1-7H,8-9H2,(H,16,18)
InChIKeyXJIWTXLIHPTCCS-UHFFFAOYSA-N
XLogP2.06
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 16025350
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CID 4023808
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CID 16025322
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CID 16025348
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CID 16025621
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CID 9798777
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CID 1309461
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Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one (CID 18179693) is 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one is O=C1Cc2cc(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)ccc2N1.
What is the InChIKey of 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one?
The InChIKey is XJIWTXLIHPTCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-15-8-11-7-13(5-6-14(11)16-15)23(21,22)9-10-1-3-12(4-2-10)17(19)20/h1-7H,8-9H2,(H,16,18).
What are the key properties of 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one?
5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one has a molecular weight of 332.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methylsulfonyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 18179693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).