N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

C14H16F2N2O3S — CID 146211405

IUPACN-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C14H16F2N2O3S/c1-2-22(20,21)17-8-10-6-7-18(9-10)14(19)13-11(15)4-3-5-12(13)16/h2-5,10,17H,1,6-9H2/t10-/m1/s1
InChIKeyKWQDYZYLLCMORA-SNVBAGLBSA-N
MW330.36 g/mol
LogP1.49
Rot. Bonds5

About N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146211405) has the molecular formula C14H16F2N2O3S and a molecular weight of 330.36 g/mol. Its IUPAC name is N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146211405
Molecular FormulaC14H16F2N2O3S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC NameN-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2c(F)cccc2F)C1
InChIInChI=1S/C14H16F2N2O3S/c1-2-22(20,21)17-8-10-6-7-18(9-10)14(19)13-11(15)4-3-5-12(13)16/h2-5,10,17H,1,6-9H2/t10-/m1/s1
InChIKeyKWQDYZYLLCMORA-SNVBAGLBSA-N
XLogP1.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-1-(3,5-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211417
N-[[1-(3,4-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210390
N-[[1-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210343
N-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210341
N-[[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210419
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
N-[[(3S)-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211363
N-[[(3S)-1-(3,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210524
N-[[1-[4-(dimethylamino)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211753
N-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211914
N-[[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210339
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146211405) is N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CCN(C(=O)c2c(F)cccc2F)C1.
What is the InChIKey of N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is KWQDYZYLLCMORA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16F2N2O3S/c1-2-22(20,21)17-8-10-6-7-18(9-10)14(19)13-11(15)4-3-5-12(13)16/h2-5,10,17H,1,6-9H2/t10-/m1/s1.
What are the key properties of N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 330.36 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2,6-difluorobenzoyl)pyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).