N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide

C14H20ClFN2O2S — CID 56751589

IUPACN-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-2-21(19,20)17-8-12-5-6-18(10-12)9-11-3-4-14(16)13(15)7-11/h3-4,7,12,17H,2,5-6,8-10H2,1H3
InChIKeyGBVPOXMZQGWICN-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.24
Rot. Bonds6

About N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide

N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide (PubChem CID 56751589) has the molecular formula C14H20ClFN2O2S and a molecular weight of 334.84 g/mol. Its IUPAC name is N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide
PubChem CID56751589
Molecular FormulaC14H20ClFN2O2S
Molecular Weight334.84 g/mol
Exact Mass334.09
IUPAC NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C14H20ClFN2O2S/c1-2-21(19,20)17-8-12-5-6-18(10-12)9-11-3-4-14(16)13(15)7-11/h3-4,7,12,17H,2,5-6,8-10H2,1H3
InChIKeyGBVPOXMZQGWICN-UHFFFAOYSA-N
XLogP2.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide?
The IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide (CID 56751589) is N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1CCN(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide?
The InChIKey is GBVPOXMZQGWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2S/c1-2-21(19,20)17-8-12-5-6-18(10-12)9-11-3-4-14(16)13(15)7-11/h3-4,7,12,17H,2,5-6,8-10H2,1H3.
What are the key properties of N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide?
N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide has a molecular weight of 334.84 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]ethanesulfonamide is sourced from PubChem (CID 56751589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).