N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide

C22H17F2NO2S2 — CID 90338808

IUPACN-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(F)c2)sc2ccccc12
InChIInChI=1S/C22H17F2NO2S2/c1-15-18-9-5-6-10-21(18)28-22(15)25(14-16-7-3-2-4-8-16)29(26,27)17-11-12-19(23)20(24)13-17/h2-13H,14H2,1H3
InChIKeyBCYLAMFQDBYSKM-UHFFFAOYSA-N
MW429.51 g/mol
LogP5.88
Rot. Bonds5

About N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide

N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide (PubChem CID 90338808) has the molecular formula C22H17F2NO2S2 and a molecular weight of 429.51 g/mol. Its IUPAC name is N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
PubChem CID90338808
Molecular FormulaC22H17F2NO2S2
Molecular Weight429.51 g/mol
Exact Mass429.07
IUPAC NameN-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(F)c2)sc2ccccc12
InChIInChI=1S/C22H17F2NO2S2/c1-15-18-9-5-6-10-21(18)28-22(15)25(14-16-7-3-2-4-8-16)29(26,27)17-11-12-19(23)20(24)13-17/h2-13H,14H2,1H3
InChIKeyBCYLAMFQDBYSKM-UHFFFAOYSA-N
XLogP5.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-difluoro-N-(2-fluoroethyl)-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 87199064
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969
4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 66907479
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
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-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 59147925
2-[[2-[benzyl(methyl)amino]-3-(3,4-difluorophenyl)propyl]-sulfinoamino]-3-methyl-1-benzothiophene
CID 67263585
ethane;N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-methyl-N-(3-sulfanyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 143928473

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide (CID 90338808) is N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide is Cc1c(N(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(F)c2)sc2ccccc12.
What is the InChIKey of N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The InChIKey is BCYLAMFQDBYSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO2S2/c1-15-18-9-5-6-10-21(18)28-22(15)25(14-16-7-3-2-4-8-16)29(26,27)17-11-12-19(23)20(24)13-17/h2-13H,14H2,1H3.
What are the key properties of N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide has a molecular weight of 429.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 90338808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).