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

C25H30F6N4O5S — CID 71715640

IUPAC2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@H](CC3(CO)CCOCC3)C2)cn1
InChIInChI=1S/C25H30F6N4O5S/c26-24(27,28)23(37,25(29,30)31)17-1-3-18(4-2-17)35-10-9-34(41(38,39)20-5-6-21(32)33-14-20)15-19(35)13-22(16-36)7-11-40-12-8-22/h1-6,14,19,36-37H,7-13,15-16H2,(H2,32,33)/t19-/m0/s1
InChIKeyGZJHQWOWOBTVRE-IBGZPJMESA-N
MW612.59 g/mol
LogP3.03
Rot. Bonds7

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

2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 71715640) has the molecular formula C25H30F6N4O5S and a molecular weight of 612.59 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID71715640
Molecular FormulaC25H30F6N4O5S
Molecular Weight612.59 g/mol
Exact Mass612.18
IUPAC Name2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@H](CC3(CO)CCOCC3)C2)cn1
InChIInChI=1S/C25H30F6N4O5S/c26-24(27,28)23(37,25(29,30)31)17-1-3-18(4-2-17)35-10-9-34(41(38,39)20-5-6-21(32)33-14-20)15-19(35)13-22(16-36)7-11-40-12-8-22/h1-6,14,19,36-37H,7-13,15-16H2,(H2,32,33)/t19-/m0/s1
InChIKeyGZJHQWOWOBTVRE-IBGZPJMESA-N
XLogP3.03
TPSA129.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.59
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 71715640) is 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)[C@@H](CC3(CO)CCOCC3)C2)cn1.
What is the InChIKey of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is GZJHQWOWOBTVRE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30F6N4O5S/c26-24(27,28)23(37,25(29,30)31)17-1-3-18(4-2-17)35-10-9-34(41(38,39)20-5-6-21(32)33-14-20)15-19(35)13-22(16-36)7-11-40-12-8-22/h1-6,14,19,36-37H,7-13,15-16H2,(H2,32,33)/t19-/m0/s1.
What are the key properties of 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 612.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]piperazin-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 71715640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).