[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C22H26FN3O5S — CID 27998227

IUPAC[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(F)cc3N)cc2)C1
InChIInChI=1S/C22H26FN3O5S/c1-14-9-15(2)12-26(11-14)32(29,30)18-6-4-17(5-7-18)25-21(27)13-31-22(28)19-8-3-16(23)10-20(19)24/h3-8,10,14-15H,9,11-13,24H2,1-2H3,(H,25,27)/t14-,15+
InChIKeyJWYUSHNIFLYGNH-GASCZTMLSA-N
MW463.53 g/mol
LogP2.87
Rot. Bonds6

About [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 27998227) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID27998227
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Name[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(F)cc3N)cc2)C1
InChIInChI=1S/C22H26FN3O5S/c1-14-9-15(2)12-26(11-14)32(29,30)18-6-4-17(5-7-18)25-21(27)13-31-22(28)19-8-3-16(23)10-20(19)24/h3-8,10,14-15H,9,11-13,24H2,1-2H3,(H,25,27)/t14-,15+
InChIKeyJWYUSHNIFLYGNH-GASCZTMLSA-N
XLogP2.87
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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2-cyclopentyloxy-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
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CID 41179971
N-[3-[2-[4-(3,5-dimethylpiperidin-1-yl)sulfonylanilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 27998227) is [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)COC(=O)c3ccc(F)cc3N)cc2)C1.
What is the InChIKey of [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is JWYUSHNIFLYGNH-GASCZTMLSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-14-9-15(2)12-26(11-14)32(29,30)18-6-4-17(5-7-18)25-21(27)13-31-22(28)19-8-3-16(23)10-20(19)24/h3-8,10,14-15H,9,11-13,24H2,1-2H3,(H,25,27)/t14-,15+.
What are the key properties of [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 463.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 27998227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).