N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

C20H28N2O6S3 — CID 3242557

IUPACN-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C20H28N2O6S3/c1-19(2,3)21-30(25,26)17-11-7-9-15(13-17)29(23,24)16-10-8-12-18(14-16)31(27,28)22-20(4,5)6/h7-14,21-22H,1-6H3
InChIKeyQMHACJQJWKNSRU-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.67
Rot. Bonds6

About N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide

N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (PubChem CID 3242557) has the molecular formula C20H28N2O6S3 and a molecular weight of 488.65 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
PubChem CID3242557
Molecular FormulaC20H28N2O6S3
Molecular Weight488.65 g/mol
Exact Mass488.11
IUPAC NameN-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C20H28N2O6S3/c1-19(2,3)21-30(25,26)17-11-7-9-15(13-17)29(23,24)16-10-8-12-18(14-16)31(27,28)22-20(4,5)6/h7-14,21-22H,1-6H3
InChIKeyQMHACJQJWKNSRU-UHFFFAOYSA-N
XLogP2.67
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(diethylsulfamoyl)phenyl]sulfonyl-N,N-diethylbenzenesulfonamide
CID 2227567
3-(Phenylsulfonyl)benzenesulfonamide
CID 877164
N-(3-methoxypropyl)-3-[3-(3-methoxypropylsulfamoyl)phenyl]sulfonylbenzenesulfonamide
CID 20967102
3,3'-Sulfonyldibenzenesulfonamide
CID 2058949
3-(benzenesulfonyl)-N-methyl-benzenesulfonamide
CID 69664863
4,4'-thiobis(N-ethylbenzenesulfonamide)
CID 1332102
4,4'-thiobis(N-methylbenzenesulfonamide)
CID 1332132
3-[(Methylamino)sulfonyl]-1-({3-[(methylamino)sulfonyl]phenyl}sulfonyl)benzene
CID 3732125
N-cyclohexyl-3-(methylsulfonyl)benzenesulfonamide
CID 6462647
2,6-difluoro-3-[1-[(2-fluorophenyl)sulfonylamino]propan-2-ylsulfanyl]-N-(2-methylpropyl)benzenesulfonamide
CID 170150235
2-fluoro-N-(2-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
CID 43454692
N-tert-butyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43454696

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide (CID 3242557) is N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)NC(C)(C)C)c2)c1.
What is the InChIKey of N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
The InChIKey is QMHACJQJWKNSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S3/c1-19(2,3)21-30(25,26)17-11-7-9-15(13-17)29(23,24)16-10-8-12-18(14-16)31(27,28)22-20(4,5)6/h7-14,21-22H,1-6H3.
What are the key properties of N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide?
N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide has a molecular weight of 488.65 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(tert-butylsulfamoyl)phenyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 3242557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).