3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide

C20H17ClFN3O3S — CID 147132263

IUPAC3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide
SMILESO=C(CCc1ccncc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C20H17ClFN3O3S/c21-17-11-16(3-4-18(17)22)29(27,28)25-13-15-1-5-19(24-12-15)20(26)6-2-14-7-9-23-10-8-14/h1,3-5,7-12,25H,2,6,13H2
InChIKeyBQLIYGSBHWVGIU-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.56
Rot. Bonds8

About 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide (PubChem CID 147132263) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide
PubChem CID147132263
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide
SMILESO=C(CCc1ccncc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C20H17ClFN3O3S/c21-17-11-16(3-4-18(17)22)29(27,28)25-13-15-1-5-19(24-12-15)20(26)6-2-14-7-9-23-10-8-14/h1,3-5,7-12,25H,2,6,13H2
InChIKeyBQLIYGSBHWVGIU-UHFFFAOYSA-N
XLogP3.56
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide (CID 147132263) is 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide is O=C(CCc1ccncc1)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is BQLIYGSBHWVGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c21-17-11-16(3-4-18(17)22)29(27,28)25-13-15-1-5-19(24-12-15)20(26)6-2-14-7-9-23-10-8-14/h1,3-5,7-12,25H,2,6,13H2.
What are the key properties of 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 433.89 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[6-(3-pyridin-4-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 147132263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).