N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide

C29H27F6N3O5S — CID 139313439

IUPACN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(C2=C(CNS(=O)(=O)c3ccccc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C29H27F6N3O5S/c1-42-21-12-13-25(36-17-21)23-16-27(29(33,34)35,19-8-10-20(11-9-19)43-15-5-14-28(30,31)32)38-26(39)24(23)18-37-44(40,41)22-6-3-2-4-7-22/h2-4,6-13,17,37H,5,14-16,18H2,1H3,(H,38,39)/t27-/m0/s1
InChIKeyLLMXRPVWXVTCJV-MHZLTWQESA-N
MW643.61 g/mol
LogP5.52
Rot. Bonds11

About N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide

N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide (PubChem CID 139313439) has the molecular formula C29H27F6N3O5S and a molecular weight of 643.61 g/mol. Its IUPAC name is N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide
PubChem CID139313439
Molecular FormulaC29H27F6N3O5S
Molecular Weight643.61 g/mol
Exact Mass643.16
IUPAC NameN-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide
SMILESCOc1ccc(C2=C(CNS(=O)(=O)c3ccccc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1
InChIInChI=1S/C29H27F6N3O5S/c1-42-21-12-13-25(36-17-21)23-16-27(29(33,34)35,19-8-10-20(11-9-19)43-15-5-14-28(30,31)32)38-26(39)24(23)18-37-44(40,41)22-6-3-2-4-7-22/h2-4,6-13,17,37H,5,14-16,18H2,1H3,(H,38,39)/t27-/m0/s1
InChIKeyLLMXRPVWXVTCJV-MHZLTWQESA-N
XLogP5.52
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 55.52
H-Bond Donors ≤ 52
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 N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide (CID 139313439) is N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide is COc1ccc(C2=C(CNS(=O)(=O)c3ccccc3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)nc1.
What is the InChIKey of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide?
The InChIKey is LLMXRPVWXVTCJV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27F6N3O5S/c1-42-21-12-13-25(36-17-21)23-16-27(29(33,34)35,19-8-10-20(11-9-19)43-15-5-14-28(30,31)32)38-26(39)24(23)18-37-44(40,41)22-6-3-2-4-7-22/h2-4,6-13,17,37H,5,14-16,18H2,1H3,(H,38,39)/t27-/m0/s1.
What are the key properties of N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide?
N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide has a molecular weight of 643.61 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-(5-methoxy-2-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 139313439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).