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

C26H32F3N3O3S2 — CID 46834639

IUPACN-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(CCC(C)C)CC2)sc2ccccc12
InChIInChI=1S/C26H32F3N3O3S2/c1-19(2)12-13-30-14-16-31(17-15-30)37(33,34)32(25-20(3)23-6-4-5-7-24(23)36-25)18-21-8-10-22(11-9-21)35-26(27,28)29/h4-11,19H,12-18H2,1-3H3
InChIKeyKEVBRWJKRXTVFI-UHFFFAOYSA-N
MW555.69 g/mol
LogP6.02
Rot. Bonds9

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

N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 46834639) has the molecular formula C26H32F3N3O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
PubChem CID46834639
Molecular FormulaC26H32F3N3O3S2
Molecular Weight555.69 g/mol
Exact Mass555.18
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(CCC(C)C)CC2)sc2ccccc12
InChIInChI=1S/C26H32F3N3O3S2/c1-19(2)12-13-30-14-16-31(17-15-30)37(33,34)32(25-20(3)23-6-4-5-7-24(23)36-25)18-21-8-10-22(11-9-21)35-26(27,28)29/h4-11,19H,12-18H2,1-3H3
InChIKeyKEVBRWJKRXTVFI-UHFFFAOYSA-N
XLogP6.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 56.02
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-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (CID 46834639) is N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(CCC(C)C)CC2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is KEVBRWJKRXTVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O3S2/c1-19(2)12-13-30-14-16-31(17-15-30)37(33,34)32(25-20(3)23-6-4-5-7-24(23)36-25)18-21-8-10-22(11-9-21)35-26(27,28)29/h4-11,19H,12-18H2,1-3H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-4-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 555.69 g/mol, XLogP of 6.02, 9 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-(3-methylbutyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 46834639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).