N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide

C22H26F3N3O3S2 — CID 171718915

IUPACN-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide
SMILESCCCN(c1ccc(SCc2ccccc2)cc1)S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O3S2/c1-2-12-28(19-8-10-20(11-9-19)32-17-18-6-4-3-5-7-18)33(30,31)27-15-13-26(14-16-27)21(29)22(23,24)25/h3-11H,2,12-17H2,1H3
InChIKeyXIPCDQPTPBYXAT-UHFFFAOYSA-N
MW501.60 g/mol
LogP4.15
Rot. Bonds8

About N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide

N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide (PubChem CID 171718915) has the molecular formula C22H26F3N3O3S2 and a molecular weight of 501.60 g/mol. Its IUPAC name is N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide
PubChem CID171718915
Molecular FormulaC22H26F3N3O3S2
Molecular Weight501.60 g/mol
Exact Mass501.14
IUPAC NameN-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide
SMILESCCCN(c1ccc(SCc2ccccc2)cc1)S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C22H26F3N3O3S2/c1-2-12-28(19-8-10-20(11-9-19)32-17-18-6-4-3-5-7-18)33(30,31)27-15-13-26(14-16-27)21(29)22(23,24)25/h3-11H,2,12-17H2,1H3
InChIKeyXIPCDQPTPBYXAT-UHFFFAOYSA-N
XLogP4.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide?
The IUPAC name of N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide (CID 171718915) is N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide.
What is the SMILES notation for N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide?
The canonical SMILES for N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide is CCCN(c1ccc(SCc2ccccc2)cc1)S(=O)(=O)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide?
The InChIKey is XIPCDQPTPBYXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S2/c1-2-12-28(19-8-10-20(11-9-19)32-17-18-6-4-3-5-7-18)33(30,31)27-15-13-26(14-16-27)21(29)22(23,24)25/h3-11H,2,12-17H2,1H3.
What are the key properties of N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide?
N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide has a molecular weight of 501.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylsulfanylphenyl)-N-propyl-4-(2,2,2-trifluoroacetyl)piperazine-1-sulfonamide is sourced from PubChem (CID 171718915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).