6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide

C18H20N4O4S — CID 2514781

IUPAC6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C18H20N4O4S/c23-17-10-5-13(12-20-17)18(24)21-14-6-8-15(9-7-14)27(25,26)22-16-4-2-1-3-11-19-16/h5-10,12H,1-4,11H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyIFGOIQDPWRYOTQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.88
Rot. Bonds4

About 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide

6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide (PubChem CID 2514781) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide
PubChem CID2514781
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(=O)[nH]c1
InChIInChI=1S/C18H20N4O4S/c23-17-10-5-13(12-20-17)18(24)21-14-6-8-15(9-7-14)27(25,26)22-16-4-2-1-3-11-19-16/h5-10,12H,1-4,11H2,(H,19,22)(H,20,23)(H,21,24)
InChIKeyIFGOIQDPWRYOTQ-UHFFFAOYSA-N
XLogP1.88
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide (CID 2514781) is 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1ccc(=O)[nH]c1.
What is the InChIKey of 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide?
The InChIKey is IFGOIQDPWRYOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c23-17-10-5-13(12-20-17)18(24)21-14-6-8-15(9-7-14)27(25,26)22-16-4-2-1-3-11-19-16/h5-10,12H,1-4,11H2,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide?
6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 2514781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).