2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

C18H17F5N2O3S — CID 97237947

IUPAC2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccccc1N1CC[C@H](CNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C18H17F5N2O3S/c1-28-12-5-3-2-4-11(12)25-7-6-10(9-25)8-24-29(26,27)18-16(22)14(20)13(19)15(21)17(18)23/h2-5,10,24H,6-9H2,1H3/t10-/m1/s1
InChIKeyPGMMHVJABAMKMN-SNVBAGLBSA-N
MW436.40 g/mol
LogP3.20
Rot. Bonds6

About 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 97237947) has the molecular formula C18H17F5N2O3S and a molecular weight of 436.40 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID97237947
Molecular FormulaC18H17F5N2O3S
Molecular Weight436.40 g/mol
Exact Mass436.09
IUPAC Name2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESCOc1ccccc1N1CC[C@H](CNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1
InChIInChI=1S/C18H17F5N2O3S/c1-28-12-5-3-2-4-11(12)25-7-6-10(9-25)8-24-29(26,27)18-16(22)14(20)13(19)15(21)17(18)23/h2-5,10,24H,6-9H2,1H3/t10-/m1/s1
InChIKeyPGMMHVJABAMKMN-SNVBAGLBSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 52511571
2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline
CID 133300539
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
(1S,2R,4S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98731066
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 86876609
1-[(4-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111231018
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335
2-methoxy-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110640333
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 52508647

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide (CID 97237947) is 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is COc1ccccc1N1CC[C@H](CNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)C1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is PGMMHVJABAMKMN-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H17F5N2O3S/c1-28-12-5-3-2-4-11(12)25-7-6-10(9-25)8-24-29(26,27)18-16(22)14(20)13(19)15(21)17(18)23/h2-5,10,24H,6-9H2,1H3/t10-/m1/s1.
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 436.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97237947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).