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

C22H20ClFN2O4S — CID 147583401

IUPAC3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
SMILESCOc1cccc(CCC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-30-17-4-2-3-15(11-17)6-10-22(27)21-9-5-16(13-25-21)14-26-31(28,29)18-7-8-20(24)19(23)12-18/h2-5,7-9,11-13,26H,6,10,14H2,1H3
InChIKeyFWWKNQDOUIJBQL-UHFFFAOYSA-N
MW462.93 g/mol
LogP4.18
Rot. Bonds9

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

3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide (PubChem CID 147583401) has the molecular formula C22H20ClFN2O4S and a molecular weight of 462.93 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
PubChem CID147583401
Molecular FormulaC22H20ClFN2O4S
Molecular Weight462.93 g/mol
Exact Mass462.08
IUPAC Name3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide
SMILESCOc1cccc(CCC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)c1
InChIInChI=1S/C22H20ClFN2O4S/c1-30-17-4-2-3-15(11-17)6-10-22(27)21-9-5-16(13-25-21)14-26-31(28,29)18-7-8-20(24)19(23)12-18/h2-5,7-9,11-13,26H,6,10,14H2,1H3
InChIKeyFWWKNQDOUIJBQL-UHFFFAOYSA-N
XLogP4.18
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-chloro-4-fluoro-N-[[6-(3-pyridin-2-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide
CID 149481631
3-chloro-4-fluoro-N-[[5-(3-pyridin-3-ylpropanoyl)pyrazin-2-yl]methyl]benzenesulfonamide
CID 149272638
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
3-chloro-4-fluoro-N-[[5-[3-(6-methoxy-3-pyridinyl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide
CID 146725121
3-chloro-4-fluoro-N-[[5-(3-pyridin-4-ylpropanoyl)pyrazin-2-yl]methyl]benzenesulfonamide
CID 148774884
3,4-dichloro-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 3731467
3-chloro-4-fluoro-N-[[5-(3-pyridin-2-ylpropanoyl)pyrazin-2-yl]methyl]benzenesulfonamide
CID 147469704
5,6-dichloro-N-[2-(3-methoxyphenyl)ethyl]pyridine-3-sulfonamide
CID 110295030
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-amino-4-chloro-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 61028920
3,4-dichloro-N-[(6-methoxy-3-pyridinyl)methyl]benzenesulfonamide
CID 134036423
3-chloro-4-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 5089325

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide (CID 147583401) is 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide is COc1cccc(CCC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cn2)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is FWWKNQDOUIJBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4S/c1-30-17-4-2-3-15(11-17)6-10-22(27)21-9-5-16(13-25-21)14-26-31(28,29)18-7-8-20(24)19(23)12-18/h2-5,7-9,11-13,26H,6,10,14H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[6-[3-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 462.93 g/mol, XLogP of 4.18, 9 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-(3-methoxyphenyl)propanoyl]-3-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 147583401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).