4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline

C14H20F2N2O2S — CID 43455316

IUPAC4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
SMILESCCN1CCCC1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H20F2N2O2S/c1-2-18-9-3-4-12(18)10-17-11-5-7-13(8-6-11)21(19,20)14(15)16/h5-8,12,14,17H,2-4,9-10H2,1H3
InChIKeyCBEJLEXNKSVPJT-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.58
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline

4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline (PubChem CID 43455316) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
PubChem CID43455316
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
SMILESCCN1CCCC1CNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H20F2N2O2S/c1-2-18-9-3-4-12(18)10-17-11-5-7-13(8-6-11)21(19,20)14(15)16/h5-8,12,14,17H,2-4,9-10H2,1H3
InChIKeyCBEJLEXNKSVPJT-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 60987259
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332097
N-[4-(difluoromethylsulfonyl)phenyl]-2-(2-ethylpiperidin-1-yl)acetamide
CID 51284715
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
4-ethylsulfonyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 106027245
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 58858762
4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline
CID 62350308
3-[[4-(difluoromethylsulfonyl)anilino]methyl]cyclopentan-1-ol
CID 103269700
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80778168
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
4-(difluoromethylsulfonyl)-N-[(1-methylcyclopentyl)methyl]aniline
CID 63821978
4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline
CID 115685302

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline (CID 43455316) is 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline is CCN1CCCC1CNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is CBEJLEXNKSVPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c1-2-18-9-3-4-12(18)10-17-11-5-7-13(8-6-11)21(19,20)14(15)16/h5-8,12,14,17H,2-4,9-10H2,1H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline?
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 318.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 43455316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).