3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one

C21H16ClNO5S — CID 71569718

IUPAC3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one
SMILESO=C(CC(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO5S/c22-17-11-9-15(10-12-17)20(24)14-21(16-5-4-6-18(13-16)23(25)26)29(27,28)19-7-2-1-3-8-19/h1-13,21H,14H2
InChIKeyFHZMYDDRXKZFHO-UHFFFAOYSA-N
MW429.88 g/mol
LogP5.04
Rot. Bonds7

About 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one

3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one (PubChem CID 71569718) has the molecular formula C21H16ClNO5S and a molecular weight of 429.88 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one
PubChem CID71569718
Molecular FormulaC21H16ClNO5S
Molecular Weight429.88 g/mol
Exact Mass429.04
IUPAC Name3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one
SMILESO=C(CC(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO5S/c22-17-11-9-15(10-12-17)20(24)14-21(16-5-4-6-18(13-16)23(25)26)29(27,28)19-7-2-1-3-8-19/h1-13,21H,14H2
InChIKeyFHZMYDDRXKZFHO-UHFFFAOYSA-N
XLogP5.04
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 55.04
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one (CID 71569718) is 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one is O=C(CC(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one?
The InChIKey is FHZMYDDRXKZFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO5S/c22-17-11-9-15(10-12-17)20(24)14-21(16-5-4-6-18(13-16)23(25)26)29(27,28)19-7-2-1-3-8-19/h1-13,21H,14H2.
What are the key properties of 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one?
3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one has a molecular weight of 429.88 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 71569718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).