(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C24H31F3N4O4S — CID 66582328

IUPAC(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C24H31F3N4O4S/c1-23(32,24(25,26)27)18-2-4-19(5-3-18)31-11-10-30(16-20(31)14-17-8-12-35-13-9-17)36(33,34)21-6-7-22(28)29-15-21/h2-7,15,17,20,32H,8-14,16H2,1H3,(H2,28,29)/t20-,23-/m0/s1
InChIKeyUVNIGCUQKUJRSU-REWPJTCUSA-N
MW528.60 g/mol
LogP3.13
Rot. Bonds6

About (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582328) has the molecular formula C24H31F3N4O4S and a molecular weight of 528.60 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582328
Molecular FormulaC24H31F3N4O4S
Molecular Weight528.60 g/mol
Exact Mass528.20
IUPAC Name(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
InChIInChI=1S/C24H31F3N4O4S/c1-23(32,24(25,26)27)18-2-4-19(5-3-18)31-11-10-30(16-20(31)14-17-8-12-35-13-9-17)36(33,34)21-6-7-22(28)29-15-21/h2-7,15,17,20,32H,8-14,16H2,1H3,(H2,28,29)/t20-,23-/m0/s1
InChIKeyUVNIGCUQKUJRSU-REWPJTCUSA-N
XLogP3.13
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582328) is (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UVNIGCUQKUJRSU-REWPJTCUSA-N. The full InChI is InChI=1S/C24H31F3N4O4S/c1-23(32,24(25,26)27)18-2-4-19(5-3-18)31-11-10-30(16-20(31)14-17-8-12-35-13-9-17)36(33,34)21-6-7-22(28)29-15-21/h2-7,15,17,20,32H,8-14,16H2,1H3,(H2,28,29)/t20-,23-/m0/s1.
What are the key properties of (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 528.60 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(oxan-4-ylmethyl)piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).