N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide

C28H29BrN2O4S2 — CID 5241230

IUPACN-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(Br)c(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C28H29BrN2O4S2/c1-16-11-18(3)27(19(4)12-16)36(32,33)30-25-15-24(29)26(23-10-8-7-9-22(23)25)31-37(34,35)28-20(5)13-17(2)14-21(28)6/h7-15,30-31H,1-6H3
InChIKeyFZODLPUSEDXPIW-UHFFFAOYSA-N
MW601.59 g/mol
LogP7.05
Rot. Bonds6

About N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 5241230) has the molecular formula C28H29BrN2O4S2 and a molecular weight of 601.59 g/mol. Its IUPAC name is N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID5241230
Molecular FormulaC28H29BrN2O4S2
Molecular Weight601.59 g/mol
Exact Mass600.08
IUPAC NameN-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2cc(Br)c(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1
InChIInChI=1S/C28H29BrN2O4S2/c1-16-11-18(3)27(19(4)12-16)36(32,33)30-25-15-24(29)26(23-10-8-7-9-22(23)25)31-37(34,35)28-20(5)13-17(2)14-21(28)6/h7-15,30-31H,1-6H3
InChIKeyFZODLPUSEDXPIW-UHFFFAOYSA-N
XLogP7.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[2-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]urea
CID 170548860
N-(4-bromo-3-methylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 1087335
N-[4-(benzenesulfonamido)-3-methylnaphthalen-1-yl]benzenesulfonamide
CID 518129
N-(2-bromophenyl)-2,6-dimethyl-4-(methylamino)benzenesulfonamide
CID 107328567
N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
[2-[4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]oxyphenyl] propanoate
CID 135315524
2-[[2-[(2,4,6-trimethylphenyl)sulfonylamino]benzoyl]amino]benzoic acid
CID 23378591
2-methyl-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzamide
CID 39846063
1-N,5-N-bis(2,4,6-trimethylphenyl)naphthalene-1,5-disulfonamide
CID 25043994
N-(2-bromo-3-methylphenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327344
N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 1319427
3-bromo-1-(2,4,6-trimethylphenyl)sulfonylindole
CID 13349625

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide (CID 5241230) is N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)c(NS(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)c(C)c1.
What is the InChIKey of N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is FZODLPUSEDXPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O4S2/c1-16-11-18(3)27(19(4)12-16)36(32,33)30-25-15-24(29)26(23-10-8-7-9-22(23)25)31-37(34,35)28-20(5)13-17(2)14-21(28)6/h7-15,30-31H,1-6H3.
What are the key properties of N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 601.59 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 5241230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).