4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide

C22H24F3N3O3S2 — CID 46834640

IUPAC4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(C)CC2)sc2ccccc12
InChIInChI=1S/C22H24F3N3O3S2/c1-16-19-5-3-4-6-20(19)32-21(16)28(33(29,30)27-13-11-26(2)12-14-27)15-17-7-9-18(10-8-17)31-22(23,24)25/h3-10H,11-15H2,1-2H3
InChIKeyAPOQHIKBILSJPC-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.61
Rot. Bonds6

About 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide

4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 46834640) has the molecular formula C22H24F3N3O3S2 and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
PubChem CID46834640
Molecular FormulaC22H24F3N3O3S2
Molecular Weight499.58 g/mol
Exact Mass499.12
IUPAC Name4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(C)CC2)sc2ccccc12
InChIInChI=1S/C22H24F3N3O3S2/c1-16-19-5-3-4-6-20(19)32-21(16)28(33(29,30)27-13-11-26(2)12-14-27)15-17-7-9-18(10-8-17)31-22(23,24)25/h3-10H,11-15H2,1-2H3
InChIKeyAPOQHIKBILSJPC-UHFFFAOYSA-N
XLogP4.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1-[(3-Methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-piperidine-4-carboxylic acid
CID 46220531
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-(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
1-[(3-Methyl-benzo[b]thiophen-2-yl)-(4-trifluoromethoxy-benzyl)-sulfamoyl]-piperidine-4-carboxylic acid (2-dimethylamino-ethyl)-amide
CID 46834924
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-[(3,4-difluorophenyl)methyl]-4-methoxy-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 57920486
4-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 57920527
N-(3-prop-1-en-2-yl-1-benzothiophen-2-yl)-N-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]ethanesulfonamide
CID 57920589

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (CID 46834640) is 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(C)CC2)sc2ccccc12.
What is the InChIKey of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is APOQHIKBILSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3S2/c1-16-19-5-3-4-6-20(19)32-21(16)28(33(29,30)27-13-11-26(2)12-14-27)15-17-7-9-18(10-8-17)31-22(23,24)25/h3-10H,11-15H2,1-2H3.
What are the key properties of 4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
4-methyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 499.58 g/mol, XLogP of 4.61, 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-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 46834640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).