N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide

C17H18ClFN2O3S — CID 22185825

IUPACN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2Cl)C1
InChIInChI=1S/C17H18ClFN2O3S/c1-21-8-7-14(11-21)24-17-10-13(5-6-16(17)18)20-25(22,23)15-4-2-3-12(19)9-15/h2-6,9-10,14,20H,7-8,11H2,1H3
InChIKeyYJTSXKPUQDWLLU-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.36
Rot. Bonds5

About N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide

N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide (PubChem CID 22185825) has the molecular formula C17H18ClFN2O3S and a molecular weight of 384.86 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide
PubChem CID22185825
Molecular FormulaC17H18ClFN2O3S
Molecular Weight384.86 g/mol
Exact Mass384.07
IUPAC NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide
SMILESCN1CCC(Oc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2Cl)C1
InChIInChI=1S/C17H18ClFN2O3S/c1-21-8-7-14(11-21)24-17-10-13(5-6-16(17)18)20-25(22,23)15-4-2-3-12(19)9-15/h2-6,9-10,14,20H,7-8,11H2,1H3
InChIKeyYJTSXKPUQDWLLU-UHFFFAOYSA-N
XLogP3.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide (CID 22185825) is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide is CN1CCC(Oc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2Cl)C1.
What is the InChIKey of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide?
The InChIKey is YJTSXKPUQDWLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S/c1-21-8-7-14(11-21)24-17-10-13(5-6-16(17)18)20-25(22,23)15-4-2-3-12(19)9-15/h2-6,9-10,14,20H,7-8,11H2,1H3.
What are the key properties of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide?
N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide has a molecular weight of 384.86 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 22185825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).