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

C22H21F3N6O4S — CID 122184993

IUPAC[4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1
InChIInChI=1S/C22H21F3N6O4S/c23-22(24,25)16-3-1-15(2-4-16)19-9-10-27-20(29-19)30-11-13-31(14-12-30)21(32)28-17-5-7-18(8-6-17)35-36(26,33)34/h1-10H,11-14H2,(H,28,32)(H2,26,33,34)
InChIKeyJQMAFZCTLIJFHO-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.10
Rot. Bonds5

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

[4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (PubChem CID 122184993) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
PubChem CID122184993
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Name[4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1
InChIInChI=1S/C22H21F3N6O4S/c23-22(24,25)16-3-1-15(2-4-16)19-9-10-27-20(29-19)30-11-13-31(14-12-30)21(32)28-17-5-7-18(8-6-17)35-36(26,33)34/h1-10H,11-14H2,(H,28,32)(H2,26,33,34)
InChIKeyJQMAFZCTLIJFHO-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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The IUPAC name of [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate (CID 122184993) is [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate.
What is the SMILES notation for [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The canonical SMILES for [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4ccc(C(F)(F)F)cc4)n3)CC2)cc1.
What is the InChIKey of [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
The InChIKey is JQMAFZCTLIJFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c23-22(24,25)16-3-1-15(2-4-16)19-9-10-27-20(29-19)30-11-13-31(14-12-30)21(32)28-17-5-7-18(8-6-17)35-36(26,33)34/h1-10H,11-14H2,(H,28,32)(H2,26,33,34).
What are the key properties of [4-[[4-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate?
[4-[[4-[4-[4-(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-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate is sourced from PubChem (CID 122184993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).