N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide

C17H18F3N3O5S — CID 19970370

IUPACN-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide
SMILESO=C(NCCCO)c1ccc(NS(=O)(=O)c2ccc(OCC(F)(F)F)cc2)cn1
InChIInChI=1S/C17H18F3N3O5S/c18-17(19,20)11-28-13-3-5-14(6-4-13)29(26,27)23-12-2-7-15(22-10-12)16(25)21-8-1-9-24/h2-7,10,23-24H,1,8-9,11H2,(H,21,25)
InChIKeyLGEFJMOTBKURDH-UHFFFAOYSA-N
MW433.41 g/mol
LogP1.94
Rot. Bonds9

About N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide

N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide (PubChem CID 19970370) has the molecular formula C17H18F3N3O5S and a molecular weight of 433.41 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide
PubChem CID19970370
Molecular FormulaC17H18F3N3O5S
Molecular Weight433.41 g/mol
Exact Mass433.09
IUPAC NameN-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide
SMILESO=C(NCCCO)c1ccc(NS(=O)(=O)c2ccc(OCC(F)(F)F)cc2)cn1
InChIInChI=1S/C17H18F3N3O5S/c18-17(19,20)11-28-13-3-5-14(6-4-13)29(26,27)23-12-2-7-15(22-10-12)16(25)21-8-1-9-24/h2-7,10,23-24H,1,8-9,11H2,(H,21,25)
InChIKeyLGEFJMOTBKURDH-UHFFFAOYSA-N
XLogP1.94
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 51.94
H-Bond Donors ≤ 53
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-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide (CID 19970370) is N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide is O=C(NCCCO)c1ccc(NS(=O)(=O)c2ccc(OCC(F)(F)F)cc2)cn1.
What is the InChIKey of N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide?
The InChIKey is LGEFJMOTBKURDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O5S/c18-17(19,20)11-28-13-3-5-14(6-4-13)29(26,27)23-12-2-7-15(22-10-12)16(25)21-8-1-9-24/h2-7,10,23-24H,1,8-9,11H2,(H,21,25).
What are the key properties of N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide?
N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylamino]pyridine-2-carboxamide is sourced from PubChem (CID 19970370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).