4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide

C35H35F2N3O6S3 — CID 70138707

IUPAC4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.Cc1cc(NS(=O)(=O)c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C20H18F2N2O4S2.C15H17NO2S/c1-13-11-19(23-29(25,26)17-7-3-15(21)4-8-17)20(12-14(13)2)24-30(27,28)18-9-5-16(22)6-10-18;1-12(2)13-8-10-15(11-9-13)19(17,18)16-14-6-4-3-5-7-14/h3-12,23-24H,1-2H3;3-12,16H,1-2H3
InChIKeyAVVYZKNDVHGTEQ-UHFFFAOYSA-N
MW727.88 g/mol
LogP7.79
Rot. Bonds10

About 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide

4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide (PubChem CID 70138707) has the molecular formula C35H35F2N3O6S3 and a molecular weight of 727.88 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide
PubChem CID70138707
Molecular FormulaC35H35F2N3O6S3
Molecular Weight727.88 g/mol
Exact Mass727.17
IUPAC Name4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.Cc1cc(NS(=O)(=O)c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(F)cc2)cc1C
InChIInChI=1S/C20H18F2N2O4S2.C15H17NO2S/c1-13-11-19(23-29(25,26)17-7-3-15(21)4-8-17)20(12-14(13)2)24-30(27,28)18-9-5-16(22)6-10-18;1-12(2)13-8-10-15(11-9-13)19(17,18)16-14-6-4-3-5-7-14/h3-12,23-24H,1-2H3;3-12,16H,1-2H3
InChIKeyAVVYZKNDVHGTEQ-UHFFFAOYSA-N
XLogP7.79
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.88
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
N-[4-fluoro-2-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]acetamide
CID 113093010
4-propan-2-yl-N-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 22202745
4-(benzenesulfonamido)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3-methylbenzamide
CID 19062739
4-(1-hydroxyethyl)-N-phenylbenzenesulfonamide
CID 43507245
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
N-(2-butan-2-ylphenyl)-4-fluorobenzenesulfonamide
CID 4678520
N-(2,5-dimethylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 7573896
N-(3,4-difluorophenyl)-4-propan-2-ylbenzenesulfonamide
CID 4797328
N-(4-propan-2-ylphenyl)naphthalene-2-sulfonamide
CID 3997695
N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 6470682
N-(4-chloro-2-methoxy-5-methylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 30156649

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide (CID 70138707) is 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.Cc1cc(NS(=O)(=O)c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(F)cc2)cc1C.
What is the InChIKey of 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide?
The InChIKey is AVVYZKNDVHGTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S2.C15H17NO2S/c1-13-11-19(23-29(25,26)17-7-3-15(21)4-8-17)20(12-14(13)2)24-30(27,28)18-9-5-16(22)6-10-18;1-12(2)13-8-10-15(11-9-13)19(17,18)16-14-6-4-3-5-7-14/h3-12,23-24H,1-2H3;3-12,16H,1-2H3.
What are the key properties of 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide?
4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide has a molecular weight of 727.88 g/mol, XLogP of 7.79, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylphenyl]benzenesulfonamide;N-phenyl-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 70138707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).