4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide

C15H14BrCl2F3N2O3S2 — CID 59989411

IUPAC4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)ccc1C(F)(F)F
InChIInChI=1S/C15H14BrCl2F3N2O3S2/c1-23(2)5-6-26-10-7-8(3-4-9(10)15(19,20)21)22-28(24,25)12-11(16)13(17)27-14(12)18/h3-4,7,22H,5-6H2,1-2H3
InChIKeyUSCFWUJQKHVLGK-UHFFFAOYSA-N
MW542.23 g/mol
LogP5.58
Rot. Bonds7

About 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide

4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide (PubChem CID 59989411) has the molecular formula C15H14BrCl2F3N2O3S2 and a molecular weight of 542.23 g/mol. Its IUPAC name is 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
PubChem CID59989411
Molecular FormulaC15H14BrCl2F3N2O3S2
Molecular Weight542.23 g/mol
Exact Mass539.90
IUPAC Name4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
SMILESCN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)ccc1C(F)(F)F
InChIInChI=1S/C15H14BrCl2F3N2O3S2/c1-23(2)5-6-26-10-7-8(3-4-9(10)15(19,20)21)22-28(24,25)12-11(16)13(17)27-14(12)18/h3-4,7,22H,5-6H2,1-2H3
InChIKeyUSCFWUJQKHVLGK-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.23
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,6-trichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]benzenesulfonamide
CID 70033242
2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)phenyl]-4-methylthiophene-3-sulfonamide
CID 91569179
4-bromo-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 59068691
4-bromo-N-(3-bromophenyl)-2,5-dichlorothiophene-3-sulfonamide
CID 5092209
4-bromo-2,5-dichloro-N-(3-cyclopentyloxy-4-methoxyphenyl)thiophene-3-sulfonamide
CID 3850046
4-bromo-2,5-dichloro-N-(3,5-dimethoxyphenyl)thiophene-3-sulfonamide
CID 3777525
3-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-methylbenzenesulfonamide
CID 10222792
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
N-[3-[2-(dimethylamino)ethoxy]-4-iodophenyl]-4-iodobenzenesulfonamide
CID 10188202
N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4,5-dimethoxy-2-phenylbenzenesulfonamide
CID 10117297
3,5-dimethyl-N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 155948183
5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 1006648

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
The IUPAC name of 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide (CID 59989411) is 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
The canonical SMILES for 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide is CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)sc(Cl)c2Br)ccc1C(F)(F)F.
What is the InChIKey of 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
The InChIKey is USCFWUJQKHVLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl2F3N2O3S2/c1-23(2)5-6-26-10-7-8(3-4-9(10)15(19,20)21)22-28(24,25)12-11(16)13(17)27-14(12)18/h3-4,7,22H,5-6H2,1-2H3.
What are the key properties of 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide?
4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide has a molecular weight of 542.23 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dichloro-N-[3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 59989411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).