N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide

C25H30F3N7O2S — CID 118889632

IUPACN-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H30F3N7O2S/c1-24(2,3)34-38(36,37)20-6-4-5-18(15-20)31-22-21(25(26,27)28)16-30-23(33-22)32-17-7-9-19(10-8-17)35-13-11-29-12-14-35/h4-10,15-16,29,34H,11-14H2,1-3H3,(H2,30,31,32,33)
InChIKeyANMFGZFWZSCTDF-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.47
Rot. Bonds7

About N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide

N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 118889632) has the molecular formula C25H30F3N7O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID118889632
Molecular FormulaC25H30F3N7O2S
Molecular Weight549.62 g/mol
Exact Mass549.21
IUPAC NameN-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C25H30F3N7O2S/c1-24(2,3)34-38(36,37)20-6-4-5-18(15-20)31-22-21(25(26,27)28)16-30-23(33-22)32-17-7-9-19(10-8-17)35-13-11-29-12-14-35/h4-10,15-16,29,34H,11-14H2,1-3H3,(H2,30,31,32,33)
InChIKeyANMFGZFWZSCTDF-UHFFFAOYSA-N
XLogP4.47
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide 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-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 118889632) is N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is ANMFGZFWZSCTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2S/c1-24(2,3)34-38(36,37)20-6-4-5-18(15-20)31-22-21(25(26,27)28)16-30-23(33-22)32-17-7-9-19(10-8-17)35-13-11-29-12-14-35/h4-10,15-16,29,34H,11-14H2,1-3H3,(H2,30,31,32,33).
What are the key properties of N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 549.62 g/mol, XLogP of 4.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118889632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).