2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane

C37H32Cl2N2O9S2 — CID 162149031

IUPAC2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
SMILESC.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)CCc3ccccc3)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C22H18ClNO4S.C14H10ClNO5S.CH4/c23-19-12-11-18(14-21(19)29(24,27)28)22(26)17-9-7-16(8-10-17)20(25)13-6-15-4-2-1-3-5-15;15-11-6-5-10(7-12(11)22(16,20)21)13(17)8-1-3-9(4-2-8)14(18)19;/h1-5,7-12,14H,6,13H2,(H2,24,27,28);1-7H,(H,18,19)(H2,16,20,21);1H4
InChIKeyZKYGXFIBFXSRGZ-UHFFFAOYSA-N
MW783.71 g/mol
LogP6.59
Rot. Bonds11

About 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane

2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane (PubChem CID 162149031) has the molecular formula C37H32Cl2N2O9S2 and a molecular weight of 783.71 g/mol. Its IUPAC name is 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane.

Molecular Properties

Compound Name2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
PubChem CID162149031
Molecular FormulaC37H32Cl2N2O9S2
Molecular Weight783.71 g/mol
Exact Mass782.09
IUPAC Name2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane
SMILESC.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)CCc3ccccc3)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)O)cc2)ccc1Cl
InChIInChI=1S/C22H18ClNO4S.C14H10ClNO5S.CH4/c23-19-12-11-18(14-21(19)29(24,27)28)22(26)17-9-7-16(8-10-17)20(25)13-6-15-4-2-1-3-5-15;15-11-6-5-10(7-12(11)22(16,20)21)13(17)8-1-3-9(4-2-8)14(18)19;/h1-5,7-12,14H,6,13H2,(H2,24,27,28);1-7H,(H,18,19)(H2,16,20,21);1H4
InChIKeyZKYGXFIBFXSRGZ-UHFFFAOYSA-N
XLogP6.59
TPSA208.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.71
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-5-[4-(3,3-dimethylbutanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane;2-methylpropan-2-amine
CID 158135205
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
benzylcarbamoyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 57063519
2-(4-chloro-3-sulfamoylbenzoyl)benzamide
CID 12850058
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
[2-oxo-2-(4-phenylphenyl)ethyl] 4-chloro-3-sulfamoylbenzoate
CID 16568827
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
benzonitrile;2-chloro-5-(4-cyanobenzoyl)benzenesulfonamide;4-chloro-3-sulfamoylbenzoyl chloride;dichloromethane;trichloroalumane
CID 162095570
aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
CID 158520289
2-chloro-5-(3-phenyl-1H-indole-6-carbonyl)benzenesulfonamide
CID 58107485

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane?
The IUPAC name of 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane (CID 162149031) is 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane.
What is the SMILES notation for 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane?
The canonical SMILES for 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane is C.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)CCc3ccccc3)cc2)ccc1Cl.NS(=O)(=O)c1cc(C(=O)c2ccc(C(=O)O)cc2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane?
The InChIKey is ZKYGXFIBFXSRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S.C14H10ClNO5S.CH4/c23-19-12-11-18(14-21(19)29(24,27)28)22(26)17-9-7-16(8-10-17)20(25)13-6-15-4-2-1-3-5-15;15-11-6-5-10(7-12(11)22(16,20)21)13(17)8-1-3-9(4-2-8)14(18)19;/h1-5,7-12,14H,6,13H2,(H2,24,27,28);1-7H,(H,18,19)(H2,16,20,21);1H4.
What are the key properties of 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane?
2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane has a molecular weight of 783.71 g/mol, XLogP of 6.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(3-phenylpropanoyl)benzoyl]benzenesulfonamide;4-(4-chloro-3-sulfamoylbenzoyl)benzoic acid;methane is sourced from PubChem (CID 162149031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).