N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide

C21H21F2N3O2S — CID 86969762

IUPACN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide
SMILESO=S(=O)(Cc1cccc2cccnc12)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H21F2N3O2S/c22-19-7-6-18(11-20(19)23)26-10-8-15(13-26)12-25-29(27,28)14-17-4-1-3-16-5-2-9-24-21(16)17/h1-7,9,11,15,25H,8,10,12-14H2
InChIKeyHKHBVGPFCXUOFD-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.46
Rot. Bonds6

About N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide

N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide (PubChem CID 86969762) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide
PubChem CID86969762
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC NameN-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide
SMILESO=S(=O)(Cc1cccc2cccnc12)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H21F2N3O2S/c22-19-7-6-18(11-20(19)23)26-10-8-15(13-26)12-25-29(27,28)14-17-4-1-3-16-5-2-9-24-21(16)17/h1-7,9,11,15,25H,8,10,12-14H2
InChIKeyHKHBVGPFCXUOFD-UHFFFAOYSA-N
XLogP3.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutyl-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 97158872
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
2-chloro-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]imidazo[1,2-a]pyridine-3-sulfonamide
CID 86849108
1-[(3R)-1-(3-methoxyphenyl)pyrrolidin-3-yl]-N-(quinolin-8-ylmethyl)methanamine
CID 97217638
N-methyl-1-[1-(quinolin-8-ylmethylsulfonyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 119977908
N-(pyrrolidin-2-ylmethyl)-1-quinolin-8-ylmethanesulfonamide
CID 119974476
2-cyclopropyl-N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]pyrimidin-4-amine
CID 133299085
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-5-methylthiophene-2-sulfonamide
CID 95259518
1-(4-chlorophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110640715
1-(2-methylphenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413827
6-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-N-methylpyridine-3-sulfonamide
CID 133299090
1-(2-chlorophenyl)-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110413831

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide?
The IUPAC name of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide (CID 86969762) is N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide.
What is the SMILES notation for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide?
The canonical SMILES for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide is O=S(=O)(Cc1cccc2cccnc12)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide?
The InChIKey is HKHBVGPFCXUOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c22-19-7-6-18(11-20(19)23)26-10-8-15(13-26)12-25-29(27,28)14-17-4-1-3-16-5-2-9-24-21(16)17/h1-7,9,11,15,25H,8,10,12-14H2.
What are the key properties of N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide?
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide has a molecular weight of 417.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-quinolin-8-ylmethanesulfonamide is sourced from PubChem (CID 86969762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).