2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C18H19F6N5O3S — CID 86670393

IUPAC2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2N)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C18H19F6N5O3S/c1-11-10-28(33(31,32)14-5-3-2-4-13(14)25)6-7-29(11)15-26-8-12(9-27-15)16(30,17(19,20)21)18(22,23)24/h2-5,8-9,11,30H,6-7,10,25H2,1H3/t11-/m0/s1
InChIKeyUKDIEAMXFIACNE-NSHDSACASA-N
MW499.44 g/mol
LogP2.27
Rot. Bonds4

About 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 86670393) has the molecular formula C18H19F6N5O3S and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID86670393
Molecular FormulaC18H19F6N5O3S
Molecular Weight499.44 g/mol
Exact Mass499.11
IUPAC Name2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2N)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C18H19F6N5O3S/c1-11-10-28(33(31,32)14-5-3-2-4-13(14)25)6-7-29(11)15-26-8-12(9-27-15)16(30,17(19,20)21)18(22,23)24/h2-5,8-9,11,30H,6-7,10,25H2,1H3/t11-/m0/s1
InChIKeyUKDIEAMXFIACNE-NSHDSACASA-N
XLogP2.27
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 86670393) is 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is C[C@H]1CN(S(=O)(=O)c2ccccc2N)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is UKDIEAMXFIACNE-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F6N5O3S/c1-11-10-28(33(31,32)14-5-3-2-4-13(14)25)6-7-29(11)15-26-8-12(9-27-15)16(30,17(19,20)21)18(22,23)24/h2-5,8-9,11,30H,6-7,10,25H2,1H3/t11-/m0/s1.
What are the key properties of 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 499.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-4-(2-aminophenyl)sulfonyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 86670393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).