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

C24H28F3N3O3S2 — CID 46834638

IUPACN-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(C(C)C)CC2)sc2ccccc12
InChIInChI=1S/C24H28F3N3O3S2/c1-17(2)28-12-14-29(15-13-28)35(31,32)30(23-18(3)21-6-4-5-7-22(21)34-23)16-19-8-10-20(11-9-19)33-24(25,26)27/h4-11,17H,12-16H2,1-3H3
InChIKeyZCPCQUXLJNUXBC-UHFFFAOYSA-N
MW527.63 g/mol
LogP5.39
Rot. Bonds7

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

N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (PubChem CID 46834638) has the molecular formula C24H28F3N3O3S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
PubChem CID46834638
Molecular FormulaC24H28F3N3O3S2
Molecular Weight527.63 g/mol
Exact Mass527.15
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(C(C)C)CC2)sc2ccccc12
InChIInChI=1S/C24H28F3N3O3S2/c1-17(2)28-12-14-29(15-13-28)35(31,32)30(23-18(3)21-6-4-5-7-22(21)34-23)16-19-8-10-20(11-9-19)33-24(25,26)27/h4-11,17H,12-16H2,1-3H3
InChIKeyZCPCQUXLJNUXBC-UHFFFAOYSA-N
XLogP5.39
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.39
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-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide (CID 46834638) is N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)N2CCN(C(C)C)CC2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
The InChIKey is ZCPCQUXLJNUXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3S2/c1-17(2)28-12-14-29(15-13-28)35(31,32)30(23-18(3)21-6-4-5-7-22(21)34-23)16-19-8-10-20(11-9-19)33-24(25,26)27/h4-11,17H,12-16H2,1-3H3.
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-4-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide has a molecular weight of 527.63 g/mol, XLogP of 5.39, 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-propan-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 46834638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).