4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide

C33H33F3N4O2S2 — CID 147508317

IUPAC4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESC[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(C3(C)NC(c4ccc(C(F)(F)F)cc4)=CS3)cc2)cc1)c1cccnc1
InChIInChI=1S/C33H33F3N4O2S2/c1-23(26-4-3-18-37-21-26)20-38-19-17-24-5-13-29(14-6-24)40-44(41,42)30-15-11-27(12-16-30)32(2)39-31(22-43-32)25-7-9-28(10-8-25)33(34,35)36/h3-16,18,21-23,38-40H,17,19-20H2,1-2H3/t23-,32?/m0/s1
InChIKeyFITYIBAAMATAAX-SZGIACGNSA-N
MW638.78 g/mol
LogP7.34
Rot. Bonds11

About 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide

4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 147508317) has the molecular formula C33H33F3N4O2S2 and a molecular weight of 638.78 g/mol. Its IUPAC name is 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID147508317
Molecular FormulaC33H33F3N4O2S2
Molecular Weight638.78 g/mol
Exact Mass638.20
IUPAC Name4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESC[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(C3(C)NC(c4ccc(C(F)(F)F)cc4)=CS3)cc2)cc1)c1cccnc1
InChIInChI=1S/C33H33F3N4O2S2/c1-23(26-4-3-18-37-21-26)20-38-19-17-24-5-13-29(14-6-24)40-44(41,42)30-15-11-27(12-16-30)32(2)39-31(22-43-32)25-7-9-28(10-8-25)33(34,35)36/h3-16,18,21-23,38-40H,17,19-20H2,1-2H3/t23-,32?/m0/s1
InChIKeyFITYIBAAMATAAX-SZGIACGNSA-N
XLogP7.34
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide (CID 147508317) is 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide is C[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccc(C3(C)NC(c4ccc(C(F)(F)F)cc4)=CS3)cc2)cc1)c1cccnc1.
What is the InChIKey of 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is FITYIBAAMATAAX-SZGIACGNSA-N. The full InChI is InChI=1S/C33H33F3N4O2S2/c1-23(26-4-3-18-37-21-26)20-38-19-17-24-5-13-29(14-6-24)40-44(41,42)30-15-11-27(12-16-30)32(2)39-31(22-43-32)25-7-9-28(10-8-25)33(34,35)36/h3-16,18,21-23,38-40H,17,19-20H2,1-2H3/t23-,32?/m0/s1.
What are the key properties of 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide?
4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 638.78 g/mol, XLogP of 7.34, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[4-(trifluoromethyl)phenyl]-3H-1,3-thiazol-2-yl]-N-[4-[2-[[(2R)-2-pyridin-3-ylpropyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 147508317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).