4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline

C18H22F2N2O2S — CID 55827331

IUPAC4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H22F2N2O2S/c1-22(2)16-9-5-14(6-10-16)4-3-13-21-15-7-11-17(12-8-15)25(23,24)18(19)20/h5-12,18,21H,3-4,13H2,1-2H3
InChIKeyKXMWEXJQGFPLRX-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.79
Rot. Bonds8

About 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline

4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline (PubChem CID 55827331) has the molecular formula C18H22F2N2O2S and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline
PubChem CID55827331
Molecular FormulaC18H22F2N2O2S
Molecular Weight368.45 g/mol
Exact Mass368.14
IUPAC Name4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C18H22F2N2O2S/c1-22(2)16-9-5-14(6-10-16)4-3-13-21-15-7-11-17(12-8-15)25(23,24)18(19)20/h5-12,18,21H,3-4,13H2,1-2H3
InChIKeyKXMWEXJQGFPLRX-UHFFFAOYSA-N
XLogP3.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
5-[[4-(difluoromethylsulfonyl)anilino]methyl]-N,N-dimethylpyridin-2-amine
CID 47053671
N-[3-[4-(dimethylamino)phenyl]propyl]-4-ethylbenzenesulfonamide
CID 16890812
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(4-methylsulfonylphenyl)urea
CID 86987517
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-ethylsulfonyl-N-(3-phenylpropyl)aniline
CID 43689628
N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 16890857
ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
CID 64579141

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline (CID 55827331) is 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline is CN(C)c1ccc(CCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline?
The InChIKey is KXMWEXJQGFPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2O2S/c1-22(2)16-9-5-14(6-10-16)4-3-13-21-15-7-11-17(12-8-15)25(23,24)18(19)20/h5-12,18,21H,3-4,13H2,1-2H3.
What are the key properties of 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline?
4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline has a molecular weight of 368.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline is sourced from PubChem (CID 55827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).