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

C23H23F6N3O3S2 — CID 46834641

IUPACN-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(CC(F)(F)F)CC2)sc2ccccc12
InChIInChI=1S/C23H23F6N3O3S2/c1-16-19-4-2-3-5-20(19)36-21(16)32(14-17-6-8-18(9-7-17)35-23(27,28)29)37(33,34)31-12-10-30(11-13-31)15-22(24,25)26/h2-9H,10-15H2,1H3
InChIKeyFWBPAKLWXWTOPS-UHFFFAOYSA-N
MW567.58 g/mol
LogP5.54
Rot. Bonds7

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

N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 46834641) has the molecular formula C23H23F6N3O3S2 and a molecular weight of 567.58 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
PubChem CID46834641
Molecular FormulaC23H23F6N3O3S2
Molecular Weight567.58 g/mol
Exact Mass567.11
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(CC(F)(F)F)CC2)sc2ccccc12
InChIInChI=1S/C23H23F6N3O3S2/c1-16-19-4-2-3-5-20(19)36-21(16)32(14-17-6-8-18(9-7-17)35-23(27,28)29)37(33,34)31-12-10-30(11-13-31)15-22(24,25)26/h2-9H,10-15H2,1H3
InChIKeyFWBPAKLWXWTOPS-UHFFFAOYSA-N
XLogP5.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (CID 46834641) is N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(CC(F)(F)F)CC2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is FWBPAKLWXWTOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O3S2/c1-16-19-4-2-3-5-20(19)36-21(16)32(14-17-6-8-18(9-7-17)35-23(27,28)29)37(33,34)31-12-10-30(11-13-31)15-22(24,25)26/h2-9H,10-15H2,1H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 567.58 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-4-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 46834641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).