N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C27H33BrN2O5S2 — CID 166186892

IUPACN-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C27H33BrN2O5S2/c1-8-30(9-2)37(33,34)24-14-15-26(35-23-12-10-22(28)11-13-23)25(16-24)29-36(31,32)27-20(6)18(4)17(3)19(5)21(27)7/h10-16,29H,8-9H2,1-7H3
InChIKeyCJHXYTZVYYFFPD-UHFFFAOYSA-N
MW609.61 g/mol
LogP6.61
Rot. Bonds9

About N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 166186892) has the molecular formula C27H33BrN2O5S2 and a molecular weight of 609.61 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID166186892
Molecular FormulaC27H33BrN2O5S2
Molecular Weight609.61 g/mol
Exact Mass608.10
IUPAC NameN-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1
InChIInChI=1S/C27H33BrN2O5S2/c1-8-30(9-2)37(33,34)24-14-15-26(35-23-12-10-22(28)11-13-23)25(16-24)29-36(31,32)27-20(6)18(4)17(3)19(5)21(27)7/h10-16,29H,8-9H2,1-7H3
InChIKeyCJHXYTZVYYFFPD-UHFFFAOYSA-N
XLogP6.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(diethylsulfamoyl)-2-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 5181058
5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 166353809
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,6-difluorobenzenesulfonamide
CID 3735954
5-bromo-N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxamide
CID 167989447
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
N-[5-(diethylsulfamoyl)-2-phenoxyphenyl]-2-methylsulfanylacetamide
CID 42997357
N,N-diethyl-4-methoxy-3-(methylamino)benzenesulfonamide
CID 35582178
N-[5-(diethylsulfamoyl)-2-(4-fluorophenoxy)phenyl]-2-methylsulfanylpropanamide
CID 43077587
3-amino-4-(4-bromophenoxy)-N,N-dimethylbenzenesulfonamide
CID 43341127
2,3-dichloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]benzenesulfonamide
CID 4319845
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 3763909
N-[2-(4-chlorophenoxy)-5-(diethylsulfamoyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55574853

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 166186892) is N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1.
What is the InChIKey of N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is CJHXYTZVYYFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O5S2/c1-8-30(9-2)37(33,34)24-14-15-26(35-23-12-10-22(28)11-13-23)25(16-24)29-36(31,32)27-20(6)18(4)17(3)19(5)21(27)7/h10-16,29H,8-9H2,1-7H3.
What are the key properties of N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 609.61 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)-5-(diethylsulfamoyl)phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 166186892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).