2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline

C13H15F2N3O2S — CID 43455408

IUPAC2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
SMILESO=S(=O)(c1ccccc1NCCCn1ccnc1)C(F)F
InChIInChI=1S/C13H15F2N3O2S/c14-13(15)21(19,20)12-5-2-1-4-11(12)17-6-3-8-18-9-7-16-10-18/h1-2,4-5,7,9-10,13,17H,3,6,8H2
InChIKeyHYPICPYDHSISAO-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.38
Rot. Bonds7

About 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline

2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline (PubChem CID 43455408) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
PubChem CID43455408
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.34 g/mol
Exact Mass315.09
IUPAC Name2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline
SMILESO=S(=O)(c1ccccc1NCCCn1ccnc1)C(F)F
InChIInChI=1S/C13H15F2N3O2S/c14-13(15)21(19,20)12-5-2-1-4-11(12)17-6-3-8-18-9-7-16-10-18/h1-2,4-5,7,9-10,13,17H,3,6,8H2
InChIKeyHYPICPYDHSISAO-UHFFFAOYSA-N
XLogP2.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.38
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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Related Compounds

2-(2-imidazol-1-ylethylamino)-N,N-dimethylbenzenesulfonamide
CID 61326146
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
N-ethyl-2-(2-imidazol-1-ylethylamino)benzenesulfonamide
CID 61325529
2-(difluoromethylsulfonyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60904511
N-(4-imidazol-1-ylbutyl)-2-(trifluoromethyl)aniline
CID 62313288
3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
CID 104833984
N-(2-imidazol-1-ylethyl)-2-(propylamino)benzenesulfonamide
CID 62153349
2-chloro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 3794536
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
2-(difluoromethylsulfonyl)-N-(5-methylsulfanylpentyl)aniline
CID 104925514
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline (CID 43455408) is 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline is O=S(=O)(c1ccccc1NCCCn1ccnc1)C(F)F.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline?
The InChIKey is HYPICPYDHSISAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c14-13(15)21(19,20)12-5-2-1-4-11(12)17-6-3-8-18-9-7-16-10-18/h1-2,4-5,7,9-10,13,17H,3,6,8H2.
What are the key properties of 2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline?
2-(difluoromethylsulfonyl)-N-(3-imidazol-1-ylpropyl)aniline has a molecular weight of 315.34 g/mol, XLogP of 2.38, 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-imidazol-1-ylpropyl)aniline is sourced from PubChem (CID 43455408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).