4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide

C22H22F3N5O3S2 — CID 171087513

IUPAC4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C4(C(F)(F)F)CC4)C3)cn2)cc1
InChIInChI=1S/C22H22F3N5O3S2/c23-22(24,25)21(5-6-21)18-12-34-30-19(18)33-11-13-7-14(8-13)15-9-27-20(28-10-15)29-16-1-3-17(4-2-16)35(26,31)32/h1-4,9-10,12-14H,5-8,11H2,(H2,26,31,32)(H,27,28,29)
InChIKeyUHRVXGYDYUEWKF-UHFFFAOYSA-N
MW525.58 g/mol
LogP4.49
Rot. Bonds8

About 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171087513) has the molecular formula C22H22F3N5O3S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID171087513
Molecular FormulaC22H22F3N5O3S2
Molecular Weight525.58 g/mol
Exact Mass525.11
IUPAC Name4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C4(C(F)(F)F)CC4)C3)cn2)cc1
InChIInChI=1S/C22H22F3N5O3S2/c23-22(24,25)21(5-6-21)18-12-34-30-19(18)33-11-13-7-14(8-13)15-9-27-20(28-10-15)29-16-1-3-17(4-2-16)35(26,31)32/h1-4,9-10,12-14H,5-8,11H2,(H2,26,31,32)(H,27,28,29)
InChIKeyUHRVXGYDYUEWKF-UHFFFAOYSA-N
XLogP4.49
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 171087513) is 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C4(C(F)(F)F)CC4)C3)cn2)cc1.
What is the InChIKey of 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UHRVXGYDYUEWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3S2/c23-22(24,25)21(5-6-21)18-12-34-30-19(18)33-11-13-7-14(8-13)15-9-27-20(28-10-15)29-16-1-3-17(4-2-16)35(26,31)32/h1-4,9-10,12-14H,5-8,11H2,(H2,26,31,32)(H,27,28,29).
What are the key properties of 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 525.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[[4-[1-(trifluoromethyl)cyclopropyl]-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171087513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).