4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

C29H27FN6O3S — CID 12049914

IUPAC4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C29H27FN6O3S/c30-24-5-1-3-22(17-24)28-19-33-36(34-28)26-10-12-27(13-11-26)40(38,39)35-25-8-6-21(7-9-25)14-16-32-20-29(37)23-4-2-15-31-18-23/h1-13,15,17-19,29,32,35,37H,14,16,20H2/t29-/m0/s1
InChIKeyVPWYLAXSAWMVAG-LJAQVGFWSA-N
MW558.64 g/mol
LogP4.13
Rot. Bonds11

About 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12049914) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID12049914
Molecular FormulaC29H27FN6O3S
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C29H27FN6O3S/c30-24-5-1-3-22(17-24)28-19-33-36(34-28)26-10-12-27(13-11-26)40(38,39)35-25-8-6-21(7-9-25)14-16-32-20-29(37)23-4-2-15-31-18-23/h1-13,15,17-19,29,32,35,37H,14,16,20H2/t29-/m0/s1
InChIKeyVPWYLAXSAWMVAG-LJAQVGFWSA-N
XLogP4.13
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12049914) is 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is VPWYLAXSAWMVAG-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c30-24-5-1-3-22(17-24)28-19-33-36(34-28)26-10-12-27(13-11-26)40(38,39)35-25-8-6-21(7-9-25)14-16-32-20-29(37)23-4-2-15-31-18-23/h1-13,15,17-19,29,32,35,37H,14,16,20H2/t29-/m0/s1.
What are the key properties of 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 558.64 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluorophenyl)triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12049914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).