N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide

C19H12BrCl2F3N2O4S2 — CID 175722887

IUPACN-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Br)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H12BrCl2F3N2O4S2/c20-12-5-11(19(23,24)25)6-16(7-12)27-32(28,29)17-3-1-15(2-4-17)26-33(30,31)18-9-13(21)8-14(22)10-18/h1-10,26-27H
InChIKeyRODUZGBGIOWRKJ-UHFFFAOYSA-N
MW604.25 g/mol
LogP6.38
Rot. Bonds6

About N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide

N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide (PubChem CID 175722887) has the molecular formula C19H12BrCl2F3N2O4S2 and a molecular weight of 604.25 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
PubChem CID175722887
Molecular FormulaC19H12BrCl2F3N2O4S2
Molecular Weight604.25 g/mol
Exact Mass601.88
IUPAC NameN-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(Br)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H12BrCl2F3N2O4S2/c20-12-5-11(19(23,24)25)6-16(7-12)27-32(28,29)17-3-1-15(2-4-17)26-33(30,31)18-9-13(21)8-14(22)10-18/h1-10,26-27H
InChIKeyRODUZGBGIOWRKJ-UHFFFAOYSA-N
XLogP6.38
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.25
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-3,5-dichlorobenzenesulfonamide
CID 25022575
4-bromo-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2212078
4-bromo-N-(4-chlorophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000566
N-(3-bromophenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3372952
3-bromo-N-(3-fluoro-5-methylphenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 98000525
N-(4-methylsulfonylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 26950039
3,5-dichloro-N-[4-[(4-fluoro-3-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 175722864
N-(3,5-dichlorophenyl)-4-(methanesulfonamido)benzenesulfonamide
CID 1290637
3-bromo-N-(2-chloro-4-iodophenyl)-5-(trifluoromethyl)benzenesulfonamide
CID 98043421
N-[4-[(3-bromo-5-fluoro-2-methylphenyl)sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide
CID 175722774
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
3,5-dichloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5005138

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide (CID 175722887) is N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide is O=S(=O)(Nc1cc(Br)cc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide?
The InChIKey is RODUZGBGIOWRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrCl2F3N2O4S2/c20-12-5-11(19(23,24)25)6-16(7-12)27-32(28,29)17-3-1-15(2-4-17)26-33(30,31)18-9-13(21)8-14(22)10-18/h1-10,26-27H.
What are the key properties of N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide?
N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 604.25 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-bromo-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 175722887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).