N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide

C18H14BrF4NO4S3 — CID 66907468

IUPACN-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)N(c1sc2ccccc2c1Br)S(=O)(=O)CCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H14BrF4NO4S3/c1-30(25,26)24(17-16(19)12-4-2-3-5-15(12)29-17)31(27,28)9-8-11-6-7-14(20)13(10-11)18(21,22)23/h2-7,10H,8-9H2,1H3
InChIKeyAIDQKXPTBPTHQP-UHFFFAOYSA-N
MW560.41 g/mol
LogP5.16
Rot. Bonds6

About N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide

N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide (PubChem CID 66907468) has the molecular formula C18H14BrF4NO4S3 and a molecular weight of 560.41 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide
PubChem CID66907468
Molecular FormulaC18H14BrF4NO4S3
Molecular Weight560.41 g/mol
Exact Mass558.92
IUPAC NameN-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)N(c1sc2ccccc2c1Br)S(=O)(=O)CCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H14BrF4NO4S3/c1-30(25,26)24(17-16(19)12-4-2-3-5-15(12)29-17)31(27,28)9-8-11-6-7-14(20)13(10-11)18(21,22)23/h2-7,10H,8-9H2,1H3
InChIKeyAIDQKXPTBPTHQP-UHFFFAOYSA-N
XLogP5.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 66907245
1,1,1-trifluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)methanesulfonamide
CID 87198996
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-[(1R)-1-hydroxyethyl]-1-benzothiophen-2-yl]ethanesulfonamide
CID 131635700
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)propane-1-sulfonamide;methyl 3-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]propanoate
CID 160774252
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
3-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-sulfinoamino]-1-benzothiophene
CID 66907255
3-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907001

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide?
The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide (CID 66907468) is N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide is CS(=O)(=O)N(c1sc2ccccc2c1Br)S(=O)(=O)CCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide?
The InChIKey is AIDQKXPTBPTHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4NO4S3/c1-30(25,26)24(17-16(19)12-4-2-3-5-15(12)29-17)31(27,28)9-8-11-6-7-14(20)13(10-11)18(21,22)23/h2-7,10H,8-9H2,1H3.
What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide?
N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide has a molecular weight of 560.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylsulfonylethanesulfonamide is sourced from PubChem (CID 66907468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).