N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide

C15H21FN2O3S — CID 146210587

IUPACN-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(Cc2ccc(OC)cc2F)C1
InChIInChI=1S/C15H21FN2O3S/c1-3-22(19,20)17-9-12-6-7-18(10-12)11-13-4-5-14(21-2)8-15(13)16/h3-5,8,12,17H,1,6-7,9-11H2,2H3/t12-/m1/s1
InChIKeyWOVUBMDOHSEIGD-GFCCVEGCSA-N
MW328.41 g/mol
LogP1.72
Rot. Bonds7

About N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146210587) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146210587
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC NameN-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(Cc2ccc(OC)cc2F)C1
InChIInChI=1S/C15H21FN2O3S/c1-3-22(19,20)17-9-12-6-7-18(10-12)11-13-4-5-14(21-2)8-15(13)16/h3-5,8,12,17H,1,6-7,9-11H2,2H3/t12-/m1/s1
InChIKeyWOVUBMDOHSEIGD-GFCCVEGCSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 102877030
N-[[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211982
N-[[(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211401
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine
CID 102875920
N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211909
N-[[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethanamine
CID 63363167
1-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512142
N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 42095101
4-ethoxy-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 77089960
1-[(2-fluoro-4-methoxyphenyl)methyl]-N-propylpiperidin-4-amine
CID 102875898

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146210587) is N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCN(Cc2ccc(OC)cc2F)C1.
What is the InChIKey of N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is WOVUBMDOHSEIGD-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-3-22(19,20)17-9-12-6-7-18(10-12)11-13-4-5-14(21-2)8-15(13)16/h3-5,8,12,17H,1,6-7,9-11H2,2H3/t12-/m1/s1.
What are the key properties of N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 328.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146210587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).