2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid

C16H17ClFN3O4S — CID 87658965

IUPAC2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C9H12N2O3S.C7H5ClFNO/c12-15(13,14)8-3-4-9(10-7-8)11-5-1-2-6-11;8-6-3-4(9)1-2-5(6)7(10)11/h3-4,7H,1-2,5-6H2,(H,12,13,14);1-3H,(H2,10,11)
InChIKeyBUQCKUBVSCYUOV-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.51
Rot. Bonds3

About 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid

2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid (PubChem CID 87658965) has the molecular formula C16H17ClFN3O4S and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid.

Molecular Properties

Compound Name2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
PubChem CID87658965
Molecular FormulaC16H17ClFN3O4S
Molecular Weight401.85 g/mol
Exact Mass401.06
IUPAC Name2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)c1ccc(N2CCCC2)nc1
InChIInChI=1S/C9H12N2O3S.C7H5ClFNO/c12-15(13,14)8-3-4-9(10-7-8)11-5-1-2-6-11;8-6-3-4(9)1-2-5(6)7(10)11/h3-4,7H,1-2,5-6H2,(H,12,13,14);1-3H,(H2,10,11)
InChIKeyBUQCKUBVSCYUOV-UHFFFAOYSA-N
XLogP2.51
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid?
The IUPAC name of 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid (CID 87658965) is 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid.
What is the SMILES notation for 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid?
The canonical SMILES for 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid is NC(=O)c1ccc(F)cc1Cl.O=S(=O)(O)c1ccc(N2CCCC2)nc1.
What is the InChIKey of 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid?
The InChIKey is BUQCKUBVSCYUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S.C7H5ClFNO/c12-15(13,14)8-3-4-9(10-7-8)11-5-1-2-6-11;8-6-3-4(9)1-2-5(6)7(10)11/h3-4,7H,1-2,5-6H2,(H,12,13,14);1-3H,(H2,10,11).
What are the key properties of 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid?
2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid has a molecular weight of 401.85 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid is sourced from PubChem (CID 87658965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).