2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C22H15F6N3O3S — CID 71715077

IUPAC2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1
InChIInChI=1S/C22H15F6N3O3S/c1-2-3-14-10-15(20(32,21(23,24)25)22(26,27)28)11-31-19(14)13-4-6-16(7-5-13)35(33,34)17-8-9-18(29)30-12-17/h4-12,32H,1H3,(H2,29,30)
InChIKeyWKJNWGUQBRFMBN-UHFFFAOYSA-N
MW515.44 g/mol
LogP4.24
Rot. Bonds4

About 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 71715077) has the molecular formula C22H15F6N3O3S and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID71715077
Molecular FormulaC22H15F6N3O3S
Molecular Weight515.44 g/mol
Exact Mass515.07
IUPAC Name2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1
InChIInChI=1S/C22H15F6N3O3S/c1-2-3-14-10-15(20(32,21(23,24)25)22(26,27)28)11-31-19(14)13-4-6-16(7-5-13)35(33,34)17-8-9-18(29)30-12-17/h4-12,32H,1H3,(H2,29,30)
InChIKeyWKJNWGUQBRFMBN-UHFFFAOYSA-N
XLogP4.24
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 71715077) is 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1-c1ccc(S(=O)(=O)c2ccc(N)nc2)cc1.
What is the InChIKey of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WKJNWGUQBRFMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N3O3S/c1-2-3-14-10-15(20(32,21(23,24)25)22(26,27)28)11-31-19(14)13-4-6-16(7-5-13)35(33,34)17-8-9-18(29)30-12-17/h4-12,32H,1H3,(H2,29,30).
What are the key properties of 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 515.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]phenyl]-5-prop-1-ynyl-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 71715077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).