[4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

C22H21F3N6O4S — CID 155516037

IUPAC[4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1
InChIInChI=1S/C22H21F3N6O4S/c23-22(24,25)16-3-1-2-15(14-16)19-8-9-27-20(29-19)30-10-12-31(13-11-30)21(32)28-17-4-6-18(7-5-17)35-36(26,33)34/h1-9,14H,10-13H2,(H,28,32)(H2,26,33,34)
InChIKeyLCSAMXFBBILEFI-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.10
Rot. Bonds5

About [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate

[4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 155516037) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID155516037
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Name[4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1
InChIInChI=1S/C22H21F3N6O4S/c23-22(24,25)16-3-1-2-15(14-16)19-8-9-27-20(29-19)30-10-12-31(13-11-30)21(32)28-17-4-6-18(7-5-17)35-36(26,33)34/h1-9,14H,10-13H2,(H,28,32)(H2,26,33,34)
InChIKeyLCSAMXFBBILEFI-UHFFFAOYSA-N
XLogP3.10
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate 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 [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 155516037) is [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1.
What is the InChIKey of [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is LCSAMXFBBILEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c23-22(24,25)16-3-1-2-15(14-16)19-8-9-27-20(29-19)30-10-12-31(13-11-30)21(32)28-17-4-6-18(7-5-17)35-36(26,33)34/h1-9,14H,10-13H2,(H,28,32)(H2,26,33,34).
What are the key properties of [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate has a molecular weight of 522.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 155516037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).