N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide

C23H19F2NO3S2 — CID 66906984

IUPACN-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N(Cc2ccc(F)c(F)c2)c2sc3ccccc3c2C)c1
InChIInChI=1S/C23H19F2NO3S2/c1-15-19-8-3-4-9-22(19)30-23(15)26(14-16-10-11-20(24)21(25)12-16)31(27,28)18-7-5-6-17(13-18)29-2/h3-13H,14H2,1-2H3
InChIKeySGYRYRBWUPCINF-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.89
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide

N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide (PubChem CID 66906984) has the molecular formula C23H19F2NO3S2 and a molecular weight of 459.54 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
PubChem CID66906984
Molecular FormulaC23H19F2NO3S2
Molecular Weight459.54 g/mol
Exact Mass459.08
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N(Cc2ccc(F)c(F)c2)c2sc3ccccc3c2C)c1
InChIInChI=1S/C23H19F2NO3S2/c1-15-19-8-3-4-9-22(19)30-23(15)26(14-16-10-11-20(24)21(25)12-16)31(27,28)18-7-5-6-17(13-18)29-2/h3-13H,14H2,1-2H3
InChIKeySGYRYRBWUPCINF-UHFFFAOYSA-N
XLogP5.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 77215460
4-Isopropyl-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834638
4-(3-Methyl-butyl)-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834639
4-Methyl-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834640
4-(2,2,2-Trifluoro-ethyl)-piperazine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-amide
CID 46834641
Morpholine-1-sulfonic acid (3-methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-amide
CID 46834920
3-bromo-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
CID 57920373
N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclopropanesulfonamide
CID 57920422
N-[3-(2-hydroxypropan-2-yl)-1-benzothiophen-2-yl]-N-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]ethanesulfonamide
CID 57920449
N-(3-fluoropropyl)-N-[3-(methoxymethyl)-1-benzothiophen-2-yl]benzenesulfonamide
CID 57920458
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 57920486
3-hydroxy-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
CID 57920488

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide (CID 66906984) is N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide is COc1cccc(S(=O)(=O)N(Cc2ccc(F)c(F)c2)c2sc3ccccc3c2C)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
The InChIKey is SGYRYRBWUPCINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3S2/c1-15-19-8-3-4-9-22(19)30-23(15)26(14-16-10-11-20(24)21(25)12-16)31(27,28)18-7-5-6-17(13-18)29-2/h3-13H,14H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide?
N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide has a molecular weight of 459.54 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide is sourced from PubChem (CID 66906984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).