2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline

C14H17F2N3O2S — CID 56786616

IUPAC2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline
SMILESCc1cnn(CCCNc2ccccc2S(=O)(=O)C(F)F)c1
InChIInChI=1S/C14H17F2N3O2S/c1-11-9-18-19(10-11)8-4-7-17-12-5-2-3-6-13(12)22(20,21)14(15)16/h2-3,5-6,9-10,14,17H,4,7-8H2,1H3
InChIKeyGQVOFYCKRWDIAK-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.69
Rot. Bonds7

About 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline

2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline (PubChem CID 56786616) has the molecular formula C14H17F2N3O2S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline
PubChem CID56786616
Molecular FormulaC14H17F2N3O2S
Molecular Weight329.37 g/mol
Exact Mass329.10
IUPAC Name2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline
SMILESCc1cnn(CCCNc2ccccc2S(=O)(=O)C(F)F)c1
InChIInChI=1S/C14H17F2N3O2S/c1-11-9-18-19(10-11)8-4-7-17-12-5-2-3-6-13(12)22(20,21)14(15)16/h2-3,5-6,9-10,14,17H,4,7-8H2,1H3
InChIKeyGQVOFYCKRWDIAK-UHFFFAOYSA-N
XLogP2.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline (CID 56786616) is 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline is Cc1cnn(CCCNc2ccccc2S(=O)(=O)C(F)F)c1.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline?
The InChIKey is GQVOFYCKRWDIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O2S/c1-11-9-18-19(10-11)8-4-7-17-12-5-2-3-6-13(12)22(20,21)14(15)16/h2-3,5-6,9-10,14,17H,4,7-8H2,1H3.
What are the key properties of 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline?
2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline has a molecular weight of 329.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[3-(4-methylpyrazol-1-yl)propyl]aniline is sourced from PubChem (CID 56786616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).