3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide

C21H24FN5O3S2 — CID 171087234

IUPAC3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)c1csnc1O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C21H24FN5O3S2/c1-12(2)17-11-31-27-20(17)30-15-4-3-13(7-15)14-9-24-21(25-10-14)26-19-6-5-16(8-18(19)22)32(23,28)29/h5-6,8-13,15H,3-4,7H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t13-,15+/m1/s1
InChIKeySGYCKVGSRMXWDZ-HIFRSBDPSA-N
MW477.59 g/mol
LogP4.30
Rot. Bonds7

About 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide

3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171087234) has the molecular formula C21H24FN5O3S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID171087234
Molecular FormulaC21H24FN5O3S2
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC Name3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC(C)c1csnc1O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1
InChIInChI=1S/C21H24FN5O3S2/c1-12(2)17-11-31-27-20(17)30-15-4-3-13(7-15)14-9-24-21(25-10-14)26-19-6-5-16(8-18(19)22)32(23,28)29/h5-6,8-13,15H,3-4,7H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t13-,15+/m1/s1
InChIKeySGYCKVGSRMXWDZ-HIFRSBDPSA-N
XLogP4.30
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 171087234) is 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide is CC(C)c1csnc1O[C@H]1CC[C@@H](c2cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc2)C1.
What is the InChIKey of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is SGYCKVGSRMXWDZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H24FN5O3S2/c1-12(2)17-11-31-27-20(17)30-15-4-3-13(7-15)14-9-24-21(25-10-14)26-19-6-5-16(8-18(19)22)32(23,28)29/h5-6,8-13,15H,3-4,7H2,1-2H3,(H2,23,28,29)(H,24,25,26)/t13-,15+/m1/s1.
What are the key properties of 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[5-[(1R,3S)-3-[(4-propan-2-yl-1,2-thiazol-3-yl)oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171087234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).