3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide

C21H26F5N5O4S — CID 171598479

IUPAC3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC[C@](C)(O)C3)n2)c(OC(F)F)c1
InChIInChI=1S/C21H26F5N5O4S/c1-12(2)30-36(33,34)13-5-6-15(16(9-13)35-18(22)23)28-19-27-10-14(21(24,25)26)17(29-19)31-8-4-7-20(3,32)11-31/h5-6,9-10,12,18,30,32H,4,7-8,11H2,1-3H3,(H,27,28,29)/t20-/m0/s1
InChIKeyAVBDDSDUDOLOON-FQEVSTJZSA-N
MW539.53 g/mol
LogP3.88
Rot. Bonds8

About 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide

3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 171598479) has the molecular formula C21H26F5N5O4S and a molecular weight of 539.53 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID171598479
Molecular FormulaC21H26F5N5O4S
Molecular Weight539.53 g/mol
Exact Mass539.16
IUPAC Name3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC[C@](C)(O)C3)n2)c(OC(F)F)c1
InChIInChI=1S/C21H26F5N5O4S/c1-12(2)30-36(33,34)13-5-6-15(16(9-13)35-18(22)23)28-19-27-10-14(21(24,25)26)17(29-19)31-8-4-7-20(3,32)11-31/h5-6,9-10,12,18,30,32H,4,7-8,11H2,1-3H3,(H,27,28,29)/t20-/m0/s1
InChIKeyAVBDDSDUDOLOON-FQEVSTJZSA-N
XLogP3.88
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 171598479) is 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC[C@](C)(O)C3)n2)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AVBDDSDUDOLOON-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26F5N5O4S/c1-12(2)30-36(33,34)13-5-6-15(16(9-13)35-18(22)23)28-19-27-10-14(21(24,25)26)17(29-19)31-8-4-7-20(3,32)11-31/h5-6,9-10,12,18,30,32H,4,7-8,11H2,1-3H3,(H,27,28,29)/t20-/m0/s1.
What are the key properties of 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide?
3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 539.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-[[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 171598479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).