6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide

C23H27FN4O2S — CID 55346963

IUPAC6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(c2cccc(F)c2)N(C)C)nc1
InChIInChI=1S/C23H27FN4O2S/c1-4-28(20-11-6-5-7-12-20)31(29,30)21-13-14-23(25-16-21)26-17-22(27(2)3)18-9-8-10-19(24)15-18/h5-16,22H,4,17H2,1-3H3,(H,25,26)
InChIKeyMHGPKFPDFHVCBC-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.15
Rot. Bonds9

About 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide

6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide (PubChem CID 55346963) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide
PubChem CID55346963
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(c2cccc(F)c2)N(C)C)nc1
InChIInChI=1S/C23H27FN4O2S/c1-4-28(20-11-6-5-7-12-20)31(29,30)21-13-14-23(25-16-21)26-17-22(27(2)3)18-9-8-10-19(24)15-18/h5-16,22H,4,17H2,1-3H3,(H,25,26)
InChIKeyMHGPKFPDFHVCBC-UHFFFAOYSA-N
XLogP4.15
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The IUPAC name of 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide (CID 55346963) is 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The canonical SMILES for 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NCC(c2cccc(F)c2)N(C)C)nc1.
What is the InChIKey of 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
The InChIKey is MHGPKFPDFHVCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-4-28(20-11-6-5-7-12-20)31(29,30)21-13-14-23(25-16-21)26-17-22(27(2)3)18-9-8-10-19(24)15-18/h5-16,22H,4,17H2,1-3H3,(H,25,26).
What are the key properties of 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide?
6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide has a molecular weight of 442.56 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]amino]-N-ethyl-N-phenylpyridine-3-sulfonamide is sourced from PubChem (CID 55346963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).