2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline

C19H22F2N2O3S — CID 133300539

IUPAC2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline
SMILESCOc1ccccc1N1CCC(CNc2ccccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C19H22F2N2O3S/c1-26-17-8-4-3-7-16(17)23-11-10-14(13-23)12-22-15-6-2-5-9-18(15)27(24,25)19(20)21/h2-9,14,19,22H,10-13H2,1H3
InChIKeyBVCWIJIDXISQQQ-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.63
Rot. Bonds7

About 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline

2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline (PubChem CID 133300539) has the molecular formula C19H22F2N2O3S and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline
PubChem CID133300539
Molecular FormulaC19H22F2N2O3S
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Name2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline
SMILESCOc1ccccc1N1CCC(CNc2ccccc2S(=O)(=O)C(F)F)C1
InChIInChI=1S/C19H22F2N2O3S/c1-26-17-8-4-3-7-16(17)23-11-10-14(13-23)12-22-15-6-2-5-9-18(15)27(24,25)19(20)21/h2-9,14,19,22H,10-13H2,1H3
InChIKeyBVCWIJIDXISQQQ-UHFFFAOYSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4,5,6-pentafluoro-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 97237947
1-(4-fluorophenyl)-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 52511571
4-[[2-(difluoromethylsulfonyl)anilino]methyl]cyclohexan-1-ol
CID 106129965
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 133409978
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 95141065
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-(difluoromethylsulfonyl)aniline
CID 133399525
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 71934671
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 97064167
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441320
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline (CID 133300539) is 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline is COc1ccccc1N1CCC(CNc2ccccc2S(=O)(=O)C(F)F)C1.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline?
The InChIKey is BVCWIJIDXISQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3S/c1-26-17-8-4-3-7-16(17)23-11-10-14(13-23)12-22-15-6-2-5-9-18(15)27(24,25)19(20)21/h2-9,14,19,22H,10-13H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline?
2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline has a molecular weight of 396.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline is sourced from PubChem (CID 133300539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).