N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide

C16H18F2N2O2S — CID 97306800

IUPACN-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc([C@H](C)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H18F2N2O2S/c1-3-23(21,22)20-15-6-4-12(5-7-15)11(2)19-16-9-13(17)8-14(18)10-16/h4-11,19-20H,3H2,1-2H3/t11-/m0/s1
InChIKeyFZAWXDVRYMCMDO-NSHDSACASA-N
MW340.40 g/mol
LogP3.90
Rot. Bonds6

About N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide

N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide (PubChem CID 97306800) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide
PubChem CID97306800
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC NameN-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc([C@H](C)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C16H18F2N2O2S/c1-3-23(21,22)20-15-6-4-12(5-7-15)11(2)19-16-9-13(17)8-14(18)10-16/h4-11,19-20H,3H2,1-2H3/t11-/m0/s1
InChIKeyFZAWXDVRYMCMDO-NSHDSACASA-N
XLogP3.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-3,5-difluoroaniline
CID 43108323
N-[4-[1-(methylamino)ethyl]phenyl]ethanesulfonamide
CID 43508080
N-[4-[1-(3-methoxyanilino)ethyl]phenyl]ethanesulfonamide
CID 84596568
N-[1-(4-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43106541
3,5-difluoro-N-(1-phenylethyl)aniline
CID 43195985
N-[1-(4-tert-butylphenyl)ethyl]-3,5-difluoroaniline
CID 43100376
N-[4-[1-(1H-indazol-5-ylamino)ethyl]phenyl]ethanesulfonamide
CID 75516896
N-[4-[1-(5-chlorothiophen-3-yl)ethylamino]phenyl]ethanesulfonamide
CID 102976918
N-[1-(4-ethylphenyl)ethyl]-3-fluoro-5-methylaniline
CID 79054943
N-[4-(4-propan-2-ylanilino)phenyl]ethanesulfonamide
CID 112986651
3-chloro-N-[1-(4-ethylphenyl)ethyl]-5-fluoroaniline
CID 107364137
N-[4-[1-(3-pyrrolidin-1-ylpropylamino)ethyl]phenyl]ethanesulfonamide
CID 119033190

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide (CID 97306800) is N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc([C@H](C)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide?
The InChIKey is FZAWXDVRYMCMDO-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c1-3-23(21,22)20-15-6-4-12(5-7-15)11(2)19-16-9-13(17)8-14(18)10-16/h4-11,19-20H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide?
N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide has a molecular weight of 340.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-(3,5-difluoroanilino)ethyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 97306800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).