N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide

C17H16F4N2O2S — CID 86849113

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2ccc(F)c(F)c2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F4N2O2S/c18-14-3-1-12(7-16(14)20)23-6-5-11(10-23)9-22-26(24,25)13-2-4-15(19)17(21)8-13/h1-4,7-8,11,22H,5-6,9-10H2
InChIKeyFPYZSBKAVKDCSZ-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.05
Rot. Bonds5

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide (PubChem CID 86849113) has the molecular formula C17H16F4N2O2S and a molecular weight of 388.39 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
PubChem CID86849113
Molecular FormulaC17H16F4N2O2S
Molecular Weight388.39 g/mol
Exact Mass388.09
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1CCN(c2ccc(F)c(F)c2)C1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F4N2O2S/c18-14-3-1-12(7-16(14)20)23-6-5-11(10-23)9-22-26(24,25)13-2-4-15(19)17(21)8-13/h1-4,7-8,11,22H,5-6,9-10H2
InChIKeyFPYZSBKAVKDCSZ-UHFFFAOYSA-N
XLogP3.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 97158872
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 95259518
3,4-difluoro-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 91814129
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090
4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
3,4-difluoro-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66005031
2-chloro-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 86849108
3,4-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 103270285
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide
CID 86969762
N-[(4-chlorocyclohexyl)methyl]-3,4-difluorobenzenesulfonamide
CID 106136198
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide (CID 86849113) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide is O=S(=O)(NCC1CCN(c2ccc(F)c(F)c2)C1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide?
The InChIKey is FPYZSBKAVKDCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O2S/c18-14-3-1-12(7-16(14)20)23-6-5-11(10-23)9-22-26(24,25)13-2-4-15(19)17(21)8-13/h1-4,7-8,11,22H,5-6,9-10H2.
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide has a molecular weight of 388.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 86849113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).