N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

C30H25F3N4O3S2 — CID 10841426

IUPACN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)cs2)cc1
InChIInChI=1S/C30H25F3N4O3S2/c31-25-14-22(15-26(32)29(25)33)27-18-41-30(36-27)20-5-9-24(10-6-20)42(39,40)37-23-7-3-19(4-8-23)11-13-35-17-28(38)21-2-1-12-34-16-21/h1-10,12,14-16,18,28,35,37-38H,11,13,17H2/t28-/m0/s1
InChIKeyYUXRZMJBOMYGHS-NDEPHWFRSA-N
MW610.68 g/mol
LogP5.96
Rot. Bonds11

About N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide

N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 10841426) has the molecular formula C30H25F3N4O3S2 and a molecular weight of 610.68 g/mol. Its IUPAC name is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID10841426
Molecular FormulaC30H25F3N4O3S2
Molecular Weight610.68 g/mol
Exact Mass610.13
IUPAC NameN-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)cs2)cc1
InChIInChI=1S/C30H25F3N4O3S2/c31-25-14-22(15-26(32)29(25)33)27-18-41-30(36-27)20-5-9-24(10-6-20)42(39,40)37-23-7-3-19(4-8-23)11-13-35-17-28(38)21-2-1-12-34-16-21/h1-10,12,14-16,18,28,35,37-38H,11,13,17H2/t28-/m0/s1
InChIKeyYUXRZMJBOMYGHS-NDEPHWFRSA-N
XLogP5.96
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 10841426) is N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)cs2)cc1.
What is the InChIKey of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is YUXRZMJBOMYGHS-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25F3N4O3S2/c31-25-14-22(15-26(32)29(25)33)27-18-41-30(36-27)20-5-9-24(10-6-20)42(39,40)37-23-7-3-19(4-8-23)11-13-35-17-28(38)21-2-1-12-34-16-21/h1-10,12,14-16,18,28,35,37-38H,11,13,17H2/t28-/m0/s1.
What are the key properties of N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide?
N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-4-[4-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 610.68 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3,4,5-trifluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 10841426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).