N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline

C14H13F2NO2S2 — CID 133426455

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
SMILESCSc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C14H13F2NO2S2/c1-20-12-6-2-10(3-7-12)17-11-4-8-13(9-5-11)21(18,19)14(15)16/h2-9,14,17H,1H3
InChIKeyXNVICJWRFGFPLB-UHFFFAOYSA-N
MW329.39 g/mol
LogP4.15
Rot. Bonds5

About N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline

N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline (PubChem CID 133426455) has the molecular formula C14H13F2NO2S2 and a molecular weight of 329.39 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
PubChem CID133426455
Molecular FormulaC14H13F2NO2S2
Molecular Weight329.39 g/mol
Exact Mass329.04
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline
SMILESCSc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C14H13F2NO2S2/c1-20-12-6-2-10(3-7-12)17-11-4-8-13(9-5-11)21(18,19)14(15)16/h2-9,14,17H,1H3
InChIKeyXNVICJWRFGFPLB-UHFFFAOYSA-N
XLogP4.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(difluoromethylsulfonyl)phenyl]-3-fluoro-5-methoxyaniline
CID 133430319
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
N-[4-(difluoromethylsulfonyl)phenyl]-1-methylpyrazol-4-amine
CID 43543793
sodium 4-methylsulfanylbenzenesulfonate
CID 175409375
4-chloro-3-N-[4-(difluoromethylsulfonyl)phenyl]benzene-1,3-diamine
CID 61014087
3-[4-(difluoromethylsulfonyl)phenyl]sulfanylbutan-2-ol
CID 113347581
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-2-fluorobenzene
CID 133425004
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline
CID 43683888
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
N-[4-(difluoromethylsulfonyl)phenyl]-1,3-dimethylpyrazol-4-amine
CID 103894572

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline (CID 133426455) is N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline is CSc1ccc(Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline?
The InChIKey is XNVICJWRFGFPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S2/c1-20-12-6-2-10(3-7-12)17-11-4-8-13(9-5-11)21(18,19)14(15)16/h2-9,14,17H,1H3.
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline?
N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline has a molecular weight of 329.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-4-methylsulfanylaniline is sourced from PubChem (CID 133426455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).