4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline

C15H19F2N3O2S — CID 56815183

IUPAC4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
SMILESCc1nn(C)c(C)c1CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H19F2N3O2S/c1-10-14(11(2)20(3)19-10)8-9-18-12-4-6-13(7-5-12)23(21,22)15(16)17/h4-7,15,18H,8-9H2,1-3H3
InChIKeyUZGGDFFWVDXKOS-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.69
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline

4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline (PubChem CID 56815183) has the molecular formula C15H19F2N3O2S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
PubChem CID56815183
Molecular FormulaC15H19F2N3O2S
Molecular Weight343.40 g/mol
Exact Mass343.12
IUPAC Name4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
SMILESCc1nn(C)c(C)c1CCNc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H19F2N3O2S/c1-10-14(11(2)20(3)19-10)8-9-18-12-4-6-13(7-5-12)23(21,22)15(16)17/h4-7,15,18H,8-9H2,1-3H3
InChIKeyUZGGDFFWVDXKOS-UHFFFAOYSA-N
XLogP2.69
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
CID 63104702
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 28614875
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43683897
N-(4-methylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51290114
4-(difluoromethylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 103894474
N-[4-(difluoromethylsulfonyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 34067099
4-(diethylsulfamoyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86930090
(2S)-2-phenyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propane-1-sulfonamide
CID 97065183
N,4-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 46353456
3-methyl-N-[4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]sulfamoyl]phenyl]butanamide
CID 46353509
N'-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanehydrazide
CID 51111573

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline (CID 56815183) is 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline is Cc1nn(C)c(C)c1CCNc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline?
The InChIKey is UZGGDFFWVDXKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O2S/c1-10-14(11(2)20(3)19-10)8-9-18-12-4-6-13(7-5-12)23(21,22)15(16)17/h4-7,15,18H,8-9H2,1-3H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline?
4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline has a molecular weight of 343.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 56815183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).