N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide

C14H22FN3O2S — CID 50960706

IUPACN-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCNC1CCN(c2ccc(F)cc2)C1)S(C)(=O)=O
InChIInChI=1S/C14H22FN3O2S/c1-17(21(2,19)20)10-8-16-13-7-9-18(11-13)14-5-3-12(15)4-6-14/h3-6,13,16H,7-11H2,1-2H3
InChIKeyPWFLWFWTMNHUDW-UHFFFAOYSA-N
MW315.41 g/mol
LogP0.89
Rot. Bonds6

About N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide

N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide (PubChem CID 50960706) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide
PubChem CID50960706
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC NameN-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide
SMILESCN(CCNC1CCN(c2ccc(F)cc2)C1)S(C)(=O)=O
InChIInChI=1S/C14H22FN3O2S/c1-17(21(2,19)20)10-8-16-13-7-9-18(11-13)14-5-3-12(15)4-6-14/h3-6,13,16H,7-11H2,1-2H3
InChIKeyPWFLWFWTMNHUDW-UHFFFAOYSA-N
XLogP0.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide (CID 50960706) is N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide is CN(CCNC1CCN(c2ccc(F)cc2)C1)S(C)(=O)=O.
What is the InChIKey of N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide?
The InChIKey is PWFLWFWTMNHUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-17(21(2,19)20)10-8-16-13-7-9-18(11-13)14-5-3-12(15)4-6-14/h3-6,13,16H,7-11H2,1-2H3.
What are the key properties of N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide?
N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 50960706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).