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

C21H19ClFN3O3S — CID 147554018

IUPAC3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
SMILESCc1ccncc1CCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C21H19ClFN3O3S/c1-14-8-9-24-13-16(14)3-7-21(27)20-6-2-15(11-25-20)12-26-30(28,29)17-4-5-19(23)18(22)10-17/h2,4-6,8-11,13,26H,3,7,12H2,1H3
InChIKeyFRIGBARJOCQDQP-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.87
Rot. Bonds8

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

3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide (PubChem CID 147554018) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
PubChem CID147554018
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
SMILESCc1ccncc1CCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C21H19ClFN3O3S/c1-14-8-9-24-13-16(14)3-7-21(27)20-6-2-15(11-25-20)12-26-30(28,29)17-4-5-19(23)18(22)10-17/h2,4-6,8-11,13,26H,3,7,12H2,1H3
InChIKeyFRIGBARJOCQDQP-UHFFFAOYSA-N
XLogP3.87
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide (CID 147554018) is 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide is Cc1ccncc1CCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is FRIGBARJOCQDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-14-8-9-24-13-16(14)3-7-21(27)20-6-2-15(11-25-20)12-26-30(28,29)17-4-5-19(23)18(22)10-17/h2,4-6,8-11,13,26H,3,7,12H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[6-[3-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 447.92 g/mol, XLogP of 3.87, 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-(4-methyl-3-pyridinyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 147554018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).