4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride

C31H30ClN3O10S2 — CID 158378856

IUPAC4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=C(CCc1ccccc1)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C16H15NO5S.C9H9ClO.C6H6N2O4S/c18-15(9-6-13-4-2-1-3-5-13)12-23(21,22)16-10-7-14(8-11-16)17(19)20;10-9(11)7-6-8-4-2-1-3-5-8;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-5,7-8,10-11H,6,9,12H2;1-5H,6-7H2;1-4H,(H2,7,11,12)
InChIKeyGVNQPHGCVUUVFL-UHFFFAOYSA-N
MW704.18 g/mol
LogP5.20
Rot. Bonds12

About 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride

4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride (PubChem CID 158378856) has the molecular formula C31H30ClN3O10S2 and a molecular weight of 704.18 g/mol. Its IUPAC name is 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride.

Molecular Properties

Compound Name4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride
PubChem CID158378856
Molecular FormulaC31H30ClN3O10S2
Molecular Weight704.18 g/mol
Exact Mass703.11
IUPAC Name4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=C(CCc1ccccc1)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C16H15NO5S.C9H9ClO.C6H6N2O4S/c18-15(9-6-13-4-2-1-3-5-13)12-23(21,22)16-10-7-14(8-11-16)17(19)20;10-9(11)7-6-8-4-2-1-3-5-8;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-5,7-8,10-11H,6,9,12H2;1-5H,6-7H2;1-4H,(H2,7,11,12)
InChIKeyGVNQPHGCVUUVFL-UHFFFAOYSA-N
XLogP5.20
TPSA214.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.18
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylpropanamide;bis(1-(4-aminophenyl)sulfonyl-4-phenylbutan-2-one);4-nitrobenzenesulfonamide;3-phenylpropanoyl chloride
CID 159546756
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
2-O-[2-(benzenesulfonyl)ethyl] 1-O-[2-(4-nitrophenyl)ethyl] oxalate
CID 67910678
ethane;3-phenylpropanoyl chloride
CID 90742356
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
3-(4-nitrophenyl)propanoate
CID 6923582
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
(4-nitrophenyl)methyl 2-(3-phenylpropylsulfonyl)acetate
CID 55687868
3-[(4-nitrophenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 17192905
nitrobenzene;sulfamide
CID 19382092
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride?
The IUPAC name of 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride (CID 158378856) is 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride.
What is the SMILES notation for 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride?
The canonical SMILES for 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=C(CCc1ccccc1)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.O=C(Cl)CCc1ccccc1.
What is the InChIKey of 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride?
The InChIKey is GVNQPHGCVUUVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S.C9H9ClO.C6H6N2O4S/c18-15(9-6-13-4-2-1-3-5-13)12-23(21,22)16-10-7-14(8-11-16)17(19)20;10-9(11)7-6-8-4-2-1-3-5-8;7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-5,7-8,10-11H,6,9,12H2;1-5H,6-7H2;1-4H,(H2,7,11,12).
What are the key properties of 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride?
4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride has a molecular weight of 704.18 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobenzenesulfonamide;1-(4-nitrophenyl)sulfonyl-4-phenylbutan-2-one;3-phenylpropanoyl chloride is sourced from PubChem (CID 158378856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).