2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid

C18H20FN3O4S — CID 53024664

IUPAC2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCCCCC1
InChIInChI=1S/C18H20FN3O4S/c19-13-5-7-15(8-6-13)27(25,26)21-14-11-16(18(23)24)17(20-12-14)22-9-3-1-2-4-10-22/h5-8,11-12,21H,1-4,9-10H2,(H,23,24)
InChIKeyNVFBKQFIDDPHSR-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.10
Rot. Bonds5

About 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid

2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 53024664) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID53024664
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCCCCC1
InChIInChI=1S/C18H20FN3O4S/c19-13-5-7-15(8-6-13)27(25,26)21-14-11-16(18(23)24)17(20-12-14)22-9-3-1-2-4-10-22/h5-8,11-12,21H,1-4,9-10H2,(H,23,24)
InChIKeyNVFBKQFIDDPHSR-UHFFFAOYSA-N
XLogP3.10
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 53024664) is 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid is O=C(O)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is NVFBKQFIDDPHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c19-13-5-7-15(8-6-13)27(25,26)21-14-11-16(18(23)24)17(20-12-14)22-9-3-1-2-4-10-22/h5-8,11-12,21H,1-4,9-10H2,(H,23,24).
What are the key properties of 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 393.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-[(4-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53024664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).