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

C30H27F3N6O3S — CID 10483845

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H27F3N6O3S/c31-30(32,33)24-7-5-22(6-8-24)28-19-36-39(37-28)26-11-13-27(14-12-26)43(41,42)38-25-9-3-21(4-10-25)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
InChIKeyRKIAGHOGEJSAGM-LJAQVGFWSA-N
MW608.65 g/mol
LogP5.01
Rot. Bonds11

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

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide (PubChem CID 10483845) has the molecular formula C30H27F3N6O3S and a molecular weight of 608.65 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide
PubChem CID10483845
Molecular FormulaC30H27F3N6O3S
Molecular Weight608.65 g/mol
Exact Mass608.18
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C30H27F3N6O3S/c31-30(32,33)24-7-5-22(6-8-24)28-19-36-39(37-28)26-11-13-27(14-12-26)43(41,42)38-25-9-3-21(4-10-25)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1
InChIKeyRKIAGHOGEJSAGM-LJAQVGFWSA-N
XLogP5.01
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 55.01
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 N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide (CID 10483845) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide?
The InChIKey is RKIAGHOGEJSAGM-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27F3N6O3S/c31-30(32,33)24-7-5-22(6-8-24)28-19-36-39(37-28)26-11-13-27(14-12-26)43(41,42)38-25-9-3-21(4-10-25)15-17-35-20-29(40)23-2-1-16-34-18-23/h1-14,16,18-19,29,35,38,40H,15,17,20H2/t29-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide has a molecular weight of 608.65 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-[4-(trifluoromethyl)phenyl]triazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10483845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).