N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide

C24H28F3N5O3S2 — CID 86295867

IUPACN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C24H28F3N5O3S2/c1-2-3-12-37(34,35)30-18-6-4-17(5-7-18)13-21(33)31-8-10-32(11-9-31)22-20-14-19(15-24(25,26)27)36-23(20)29-16-28-22/h4-7,14,16,30H,2-3,8-13,15H2,1H3
InChIKeyNHPPZVRDJPREIG-UHFFFAOYSA-N
MW555.65 g/mol
LogP4.23
Rot. Bonds9

About N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide

N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide (PubChem CID 86295867) has the molecular formula C24H28F3N5O3S2 and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide
PubChem CID86295867
Molecular FormulaC24H28F3N5O3S2
Molecular Weight555.65 g/mol
Exact Mass555.16
IUPAC NameN-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
InChIInChI=1S/C24H28F3N5O3S2/c1-2-3-12-37(34,35)30-18-6-4-17(5-7-18)13-21(33)31-8-10-32(11-9-31)22-20-14-19(15-24(25,26)27)36-23(20)29-16-28-22/h4-7,14,16,30H,2-3,8-13,15H2,1H3
InChIKeyNHPPZVRDJPREIG-UHFFFAOYSA-N
XLogP4.23
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide (CID 86295867) is N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(CC(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1.
What is the InChIKey of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
The InChIKey is NHPPZVRDJPREIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O3S2/c1-2-3-12-37(34,35)30-18-6-4-17(5-7-18)13-21(33)31-8-10-32(11-9-31)22-20-14-19(15-24(25,26)27)36-23(20)29-16-28-22/h4-7,14,16,30H,2-3,8-13,15H2,1H3.
What are the key properties of N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide?
N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide has a molecular weight of 555.65 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 86295867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).