N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine

C15H22ClFN2O2S — CID 71918618

IUPACN-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine
SMILESCCN(C)CC1CCN(S(=O)(=O)c2cc(C)c(F)cc2Cl)C1
InChIInChI=1S/C15H22ClFN2O2S/c1-4-18(3)9-12-5-6-19(10-12)22(20,21)15-7-11(2)14(17)8-13(15)16/h7-8,12H,4-6,9-10H2,1-3H3
InChIKeyLAAKWZSBBUNWDN-UHFFFAOYSA-N
MW348.87 g/mol
LogP2.75
Rot. Bonds5

About N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine

N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine (PubChem CID 71918618) has the molecular formula C15H22ClFN2O2S and a molecular weight of 348.87 g/mol. Its IUPAC name is N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine
PubChem CID71918618
Molecular FormulaC15H22ClFN2O2S
Molecular Weight348.87 g/mol
Exact Mass348.11
IUPAC NameN-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine
SMILESCCN(C)CC1CCN(S(=O)(=O)c2cc(C)c(F)cc2Cl)C1
InChIInChI=1S/C15H22ClFN2O2S/c1-4-18(3)9-12-5-6-19(10-12)22(20,21)15-7-11(2)14(17)8-13(15)16/h7-8,12H,4-6,9-10H2,1-3H3
InChIKeyLAAKWZSBBUNWDN-UHFFFAOYSA-N
XLogP2.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine?
The IUPAC name of N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine (CID 71918618) is N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine is CCN(C)CC1CCN(S(=O)(=O)c2cc(C)c(F)cc2Cl)C1.
What is the InChIKey of N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine?
The InChIKey is LAAKWZSBBUNWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2O2S/c1-4-18(3)9-12-5-6-19(10-12)22(20,21)15-7-11(2)14(17)8-13(15)16/h7-8,12H,4-6,9-10H2,1-3H3.
What are the key properties of N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine?
N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine has a molecular weight of 348.87 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 71918618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).