5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide

C25H28ClFN4O4S — CID 130302542

IUPAC5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide
SMILESCCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIInChI=1S/C25H28ClFN4O4S/c1-4-34-25-24(10-19(26)12-29-25)36(32,33)30-20-7-8-28-23(11-20)21-6-5-18(9-22(21)27)15-31-13-16(2)35-17(3)14-31/h5-12,16-17H,4,13-15H2,1-3H3,(H,28,30)/t16-,17+
InChIKeyLRUQDBQZKBBNGF-CALCHBBNSA-N
MW535.04 g/mol
LogP4.74
Rot. Bonds8

About 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide

5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide (PubChem CID 130302542) has the molecular formula C25H28ClFN4O4S and a molecular weight of 535.04 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide
PubChem CID130302542
Molecular FormulaC25H28ClFN4O4S
Molecular Weight535.04 g/mol
Exact Mass534.15
IUPAC Name5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide
SMILESCCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIInChI=1S/C25H28ClFN4O4S/c1-4-34-25-24(10-19(26)12-29-25)36(32,33)30-20-7-8-28-23(11-20)21-6-5-18(9-22(21)27)15-31-13-16(2)35-17(3)14-31/h5-12,16-17H,4,13-15H2,1-3H3,(H,28,30)/t16-,17+
InChIKeyLRUQDBQZKBBNGF-CALCHBBNSA-N
XLogP4.74
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide (CID 130302542) is 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide is CCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1.
What is the InChIKey of 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide?
The InChIKey is LRUQDBQZKBBNGF-CALCHBBNSA-N. The full InChI is InChI=1S/C25H28ClFN4O4S/c1-4-34-25-24(10-19(26)12-29-25)36(32,33)30-20-7-8-28-23(11-20)21-6-5-18(9-22(21)27)15-31-13-16(2)35-17(3)14-31/h5-12,16-17H,4,13-15H2,1-3H3,(H,28,30)/t16-,17+.
What are the key properties of 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide?
5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide has a molecular weight of 535.04 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-fluorophenyl]-4-pyridinyl]-2-ethoxypyridine-3-sulfonamide is sourced from PubChem (CID 130302542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).