2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene

C40H36Cl3N2O6S2+ — CID 157195250

IUPAC2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene
SMILESC.C.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1Cl.[C+]1=CC(c2ccccc2)=CC=C1
InChIInChI=1S/C19H14ClNO3S.C12H9.C7H5Cl2NO3S.2CH4/c20-17-11-10-16(12-18(17)25(21,23)24)19(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;;/h1-12H,(H2,21,23,24);1-5,7-10H;1-3H,(H2,10,12,13);2*1H4/q;+1;;;
InChIKeyAQEBRBGGODIJMC-UHFFFAOYSA-N
MW811.23 g/mol
LogP9.52
Rot. Bonds7

About 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene

2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene (PubChem CID 157195250) has the molecular formula C40H36Cl3N2O6S2+ and a molecular weight of 811.23 g/mol. Its IUPAC name is 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene.

Molecular Properties

Compound Name2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene
PubChem CID157195250
Molecular FormulaC40H36Cl3N2O6S2+
Molecular Weight811.23 g/mol
Exact Mass809.11
IUPAC Name2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene
SMILESC.C.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1Cl.[C+]1=CC(c2ccccc2)=CC=C1
InChIInChI=1S/C19H14ClNO3S.C12H9.C7H5Cl2NO3S.2CH4/c20-17-11-10-16(12-18(17)25(21,23)24)19(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;;/h1-12H,(H2,21,23,24);1-5,7-10H;1-3H,(H2,10,12,13);2*1H4/q;+1;;;
InChIKeyAQEBRBGGODIJMC-UHFFFAOYSA-N
XLogP9.52
TPSA154.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.23
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane
CID 162095570
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
2-chloro-5-(3-phenyl-1H-indole-6-carbonyl)benzenesulfonamide
CID 58107485
2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
CID 162149031
2-chloro-5-(2-fluoro-6-phenylbenzoyl)benzenesulfonamide
CID 141249458
2-(4-chloro-3-sulfamoylbenzoyl)benzamide
CID 12850058
2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
CID 158135205
aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
CID 158520289
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
tert-butyl-(2-fluorophenoxy)-dimethylsilane;2-chloro-5-(3-fluoro-4-hydroxybenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane
CID 160504234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene?
The IUPAC name of 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene (CID 157195250) is 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene.
What is the SMILES notation for 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene?
The canonical SMILES for 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene is C.C.NS(=O)(=O)c1cc(C(=O)Cl)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1Cl.[C+]1=CC(c2ccccc2)=CC=C1.
What is the InChIKey of 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene?
The InChIKey is AQEBRBGGODIJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S.C12H9.C7H5Cl2NO3S.2CH4/c20-17-11-10-16(12-18(17)25(21,23)24)19(22)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-5-2-1-4(7(9)11)3-6(5)14(10,12)13;;/h1-12H,(H2,21,23,24);1-5,7-10H;1-3H,(H2,10,12,13);2*1H4/q;+1;;;.
What are the key properties of 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene?
2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene has a molecular weight of 811.23 g/mol, XLogP of 9.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-phenylbenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;methane;phenylcyclohexatriene is sourced from PubChem (CID 157195250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).