N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

C29H28F3N3O4S — CID 24760083

IUPACN-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOCCOCCNS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1
InChIInChI=1S/C29H28F3N3O4S/c1-20-17-23(21-9-11-24(12-10-21)29(30,31)32)19-28(34-20)27-8-4-7-26(35-27)22-5-3-6-25(18-22)40(36,37)33-13-14-39-16-15-38-2/h3-12,17-19,33H,13-16H2,1-2H3
InChIKeyPXZRVSLQNNYAAB-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.75
Rot. Bonds11

About N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide

N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24760083) has the molecular formula C29H28F3N3O4S and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24760083
Molecular FormulaC29H28F3N3O4S
Molecular Weight571.62 g/mol
Exact Mass571.18
IUPAC NameN-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOCCOCCNS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1
InChIInChI=1S/C29H28F3N3O4S/c1-20-17-23(21-9-11-24(12-10-21)29(30,31)32)19-28(34-20)27-8-4-7-26(35-27)22-5-3-6-25(18-22)40(36,37)33-13-14-39-16-15-38-2/h3-12,17-19,33H,13-16H2,1-2H3
InChIKeyPXZRVSLQNNYAAB-UHFFFAOYSA-N
XLogP5.75
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
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-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24760083) is N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is COCCOCCNS(=O)(=O)c1cccc(-c2cccc(-c3cc(-c4ccc(C(F)(F)F)cc4)cc(C)n3)n2)c1.
What is the InChIKey of N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is PXZRVSLQNNYAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4S/c1-20-17-23(21-9-11-24(12-10-21)29(30,31)32)19-28(34-20)27-8-4-7-26(35-27)22-5-3-6-25(18-22)40(36,37)33-13-14-39-16-15-38-2/h3-12,17-19,33H,13-16H2,1-2H3.
What are the key properties of N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 571.62 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)ethyl]-3-[6-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24760083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).