4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide

C24H20BrClFNO3S2 — CID 66907593

IUPAC4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
SMILESCC(C)(O)c1c(N(Cc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C24H20BrClFNO3S2/c1-24(2,29)22-18-5-3-4-6-21(18)32-23(22)28(14-15-7-12-20(27)19(26)13-15)33(30,31)17-10-8-16(25)9-11-17/h3-13,29H,14H2,1-2H3
InChIKeyWWZYBZZPDUVJCX-UHFFFAOYSA-N
MW568.92 g/mol
LogP7.08
Rot. Bonds6

About 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide

4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide (PubChem CID 66907593) has the molecular formula C24H20BrClFNO3S2 and a molecular weight of 568.92 g/mol. Its IUPAC name is 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
PubChem CID66907593
Molecular FormulaC24H20BrClFNO3S2
Molecular Weight568.92 g/mol
Exact Mass566.97
IUPAC Name4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
SMILESCC(C)(O)c1c(N(Cc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12
InChIInChI=1S/C24H20BrClFNO3S2/c1-24(2,29)22-18-5-3-4-6-21(18)32-23(22)28(14-15-7-12-20(27)19(26)13-15)33(30,31)17-10-8-16(25)9-11-17/h3-13,29H,14H2,1-2H3
InChIKeyWWZYBZZPDUVJCX-UHFFFAOYSA-N
XLogP7.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.92
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
N-[(2-fluoro-4-pyridinyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]ethanesulfonamide
CID 66907550
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 90338808
3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907001
N-[(4-bromophenyl)methyl]-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 7937766
N-(3-chloro-1-benzothiophen-2-yl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(5-oxo-1,2,4-oxadiazolidin-3-yl)benzenesulfonamide
CID 77215425
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide (CID 66907593) is 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide is CC(C)(O)c1c(N(Cc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccc(Br)cc2)sc2ccccc12.
What is the InChIKey of 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide?
The InChIKey is WWZYBZZPDUVJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClFNO3S2/c1-24(2,29)22-18-5-3-4-6-21(18)32-23(22)28(14-15-7-12-20(27)19(26)13-15)33(30,31)17-10-8-16(25)9-11-17/h3-13,29H,14H2,1-2H3.
What are the key properties of 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide?
4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide has a molecular weight of 568.92 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide is sourced from PubChem (CID 66907593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).