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

C24H19F3N2O4S2 — CID 59147925

IUPAC4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1
InChIInChI=1S/C24H19F3N2O4S2/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/h3-13H,14H2,1-2H3
InChIKeyOGVOVBODEOEDTQ-UHFFFAOYSA-N
MW520.55 g/mol
LogP6.84
Rot. Bonds6

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

4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 59147925) has the molecular formula C24H19F3N2O4S2 and a molecular weight of 520.55 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID59147925
Molecular FormulaC24H19F3N2O4S2
Molecular Weight520.55 g/mol
Exact Mass520.07
IUPAC Name4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1
InChIInChI=1S/C24H19F3N2O4S2/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/h3-13H,14H2,1-2H3
InChIKeyOGVOVBODEOEDTQ-UHFFFAOYSA-N
XLogP6.84
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-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
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
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-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
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
4-ethyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 151452608
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 59147925) is 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)c2sc3ccccc3c2C)cc1.
What is the InChIKey of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is OGVOVBODEOEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4S2/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/h3-13H,14H2,1-2H3.
What are the key properties of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 520.55 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 59147925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).