3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide

C18H21ClFN3O3S — CID 159087427

IUPAC3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)CCCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C18H21ClFN3O3S/c1-23(2)9-3-4-18(24)13-5-6-14(21-11-13)12-22-27(25,26)15-7-8-17(20)16(19)10-15/h5-8,10-11,22H,3-4,9,12H2,1-2H3
InChIKeyKBPQVASERMDSCU-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.88
Rot. Bonds9

About 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 159087427) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide
PubChem CID159087427
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC Name3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide
SMILESCN(C)CCCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C18H21ClFN3O3S/c1-23(2)9-3-4-18(24)13-5-6-14(21-11-13)12-22-27(25,26)15-7-8-17(20)16(19)10-15/h5-8,10-11,22H,3-4,9,12H2,1-2H3
InChIKeyKBPQVASERMDSCU-UHFFFAOYSA-N
XLogP2.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide
CID 146996521
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-2-ylpropanoyl)pyrazin-2-yl]methyl]benzenesulfonamide
CID 147469704
3-chloro-4-fluoro-N-[[5-(3-pyridin-4-ylpropanoyl)pyrazin-2-yl]methyl]benzenesulfonamide
CID 148774884
3-chloro-4-fluoro-N-[[5-(3-pyridin-3-ylpropanoyl)pyrazin-2-yl]methyl]benzenesulfonamide
CID 149272638
3-chloro-4-fluoro-N-[[6-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyridazin-3-yl]methyl]benzenesulfonamide
CID 147427510
4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 4882339
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
3-chloro-4-fluoro-N-[[6-(3-pyridin-2-ylpropanoyl)-3-pyridinyl]methyl]benzenesulfonamide
CID 149481631
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide (CID 159087427) is 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide is CN(C)CCCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is KBPQVASERMDSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O3S/c1-23(2)9-3-4-18(24)13-5-6-14(21-11-13)12-22-27(25,26)15-7-8-17(20)16(19)10-15/h5-8,10-11,22H,3-4,9,12H2,1-2H3.
What are the key properties of 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 413.90 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 159087427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).