4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C49H42F6N4O8S4 — CID 158175635

IUPAC4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1.Cc1ccc(S(=O)(=O)Nc2sc3ccccc3c2C)cc1
InChIInChI=1S/C24H19F3N2O4S2.C16H15NO2S2.C9H8F3NO2/c1-15-7-10-18(11-8-15)35(32,33)28(23-16(2)19-5-3-4-6-22(19)34-23)14-17-9-12-21(29(30)31)20(13-17)24(25,26)27;1-11-7-9-13(10-8-11)21(18,19)17-16-12(2)14-5-3-4-6-15(14)20-16;1-2-6-3-4-8(13(14)15)7(5-6)9(10,11)12/h3-13H,14H2,1-2H3;3-10,17H,1-2H3;3-5H,2H2,1H3
InChIKeyFXYUDLKTQSWRKU-UHFFFAOYSA-N
MW1057.15 g/mol
LogP14.34
Rot. Bonds11

About 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 158175635) has the molecular formula C49H42F6N4O8S4 and a molecular weight of 1057.15 g/mol. Its IUPAC name is 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID158175635
Molecular FormulaC49H42F6N4O8S4
Molecular Weight1057.15 g/mol
Exact Mass1056.18
IUPAC Name4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1.Cc1ccc(S(=O)(=O)Nc2sc3ccccc3c2C)cc1
InChIInChI=1S/C24H19F3N2O4S2.C16H15NO2S2.C9H8F3NO2/c1-15-7-10-18(11-8-15)35(32,33)28(23-16(2)19-5-3-4-6-22(19)34-23)14-17-9-12-21(29(30)31)20(13-17)24(25,26)27;1-11-7-9-13(10-8-11)21(18,19)17-16-12(2)14-5-3-4-6-15(14)20-16;1-2-6-3-4-8(13(14)15)7(5-6)9(10,11)12/h3-13H,14H2,1-2H3;3-10,17H,1-2H3;3-5H,2H2,1H3
InChIKeyFXYUDLKTQSWRKU-UHFFFAOYSA-N
XLogP14.34
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.15
LogP ≤ 514.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 59147925
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-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
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
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
methyl 4-[(3-chloro-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoate
CID 66907323
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 90338808
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-(3-methyl-1-benzothiophen-2-yl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 66906718
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 158175635) is 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1.Cc1ccc(S(=O)(=O)Nc2sc3ccccc3c2C)cc1.
What is the InChIKey of 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is FXYUDLKTQSWRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S2.C16H15NO2S2.C9H8F3NO2/c1-15-7-10-18(11-8-15)35(32,33)28(23-16(2)19-5-3-4-6-22(19)34-23)14-17-9-12-21(29(30)31)20(13-17)24(25,26)27;1-11-7-9-13(10-8-11)21(18,19)17-16-12(2)14-5-3-4-6-15(14)20-16;1-2-6-3-4-8(13(14)15)7(5-6)9(10,11)12/h3-13H,14H2,1-2H3;3-10,17H,1-2H3;3-5H,2H2,1H3.
What are the key properties of 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 1057.15 g/mol, XLogP of 14.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-nitro-2-(trifluoromethyl)benzene;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide;4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 158175635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).