N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide

C19H20FN3O3S — CID 156602000

IUPACN-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide
SMILESCc1ccc(C(=O)N2CC3CC(NS(=O)(=O)c4cccnc4)C2C3)cc1F
InChIInChI=1S/C19H20FN3O3S/c1-12-4-5-14(9-16(12)20)19(24)23-11-13-7-17(18(23)8-13)22-27(25,26)15-3-2-6-21-10-15/h2-6,9-10,13,17-18,22H,7-8,11H2,1H3
InChIKeyCAEFEISJFUONKX-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.11
Rot. Bonds4

About N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide

N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide (PubChem CID 156602000) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide
PubChem CID156602000
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC NameN-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide
SMILESCc1ccc(C(=O)N2CC3CC(NS(=O)(=O)c4cccnc4)C2C3)cc1F
InChIInChI=1S/C19H20FN3O3S/c1-12-4-5-14(9-16(12)20)19(24)23-11-13-7-17(18(23)8-13)22-27(25,26)15-3-2-6-21-10-15/h2-6,9-10,13,17-18,22H,7-8,11H2,1H3
InChIKeyCAEFEISJFUONKX-UHFFFAOYSA-N
XLogP2.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide?
The IUPAC name of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide (CID 156602000) is N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide is Cc1ccc(C(=O)N2CC3CC(NS(=O)(=O)c4cccnc4)C2C3)cc1F.
What is the InChIKey of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide?
The InChIKey is CAEFEISJFUONKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-12-4-5-14(9-16(12)20)19(24)23-11-13-7-17(18(23)8-13)22-27(25,26)15-3-2-6-21-10-15/h2-6,9-10,13,17-18,22H,7-8,11H2,1H3.
What are the key properties of N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide?
N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide has a molecular weight of 389.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 156602000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).