N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide

C16H18F2N2O4S2 — CID 60500507

IUPACN-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C16H18F2N2O4S2/c1-12-2-6-15(7-3-12)26(23,24)20-11-10-19-13-4-8-14(9-5-13)25(21,22)16(17)18/h2-9,16,19-20H,10-11H2,1H3
InChIKeyMPKNEWDFCMLHRE-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.38
Rot. Bonds8

About N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide

N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 60500507) has the molecular formula C16H18F2N2O4S2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
PubChem CID60500507
Molecular FormulaC16H18F2N2O4S2
Molecular Weight404.46 g/mol
Exact Mass404.07
IUPAC NameN-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C16H18F2N2O4S2/c1-12-2-6-15(7-3-12)26(23,24)20-11-10-19-13-4-8-14(9-5-13)25(21,22)16(17)18/h2-9,16,19-20H,10-11H2,1H3
InChIKeyMPKNEWDFCMLHRE-UHFFFAOYSA-N
XLogP2.38
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
4-(difluoromethylsulfonyl)-N-(2-propan-2-yloxyethyl)aniline
CID 104576936
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-(difluoromethylsulfonyl)-N-[(1-methylcyclopentyl)methyl]aniline
CID 63821978
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-(3-chloro-4-cyanoanilino)ethyl]-4-methylbenzenesulfonamide
CID 133288392
4-(difluoromethylsulfonyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 55471919
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide (CID 60500507) is N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is MPKNEWDFCMLHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O4S2/c1-12-2-6-15(7-3-12)26(23,24)20-11-10-19-13-4-8-14(9-5-13)25(21,22)16(17)18/h2-9,16,19-20H,10-11H2,1H3.
What are the key properties of N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide?
N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 404.46 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 60500507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).