N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide

C13H18FNO3S — CID 79186950

IUPACN-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(CO)cc1F
InChIInChI=1S/C13H18FNO3S/c1-4-15(8-10(2)3)19(17,18)13-6-5-11(9-16)7-12(13)14/h5-7,16H,2,4,8-9H2,1,3H3
InChIKeyLIVAYDNFTPHCCM-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.90
Rot. Bonds6

About N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide

N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 79186950) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID79186950
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC NameN-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(CO)cc1F
InChIInChI=1S/C13H18FNO3S/c1-4-15(8-10(2)3)19(17,18)13-6-5-11(9-16)7-12(13)14/h5-7,16H,2,4,8-9H2,1,3H3
InChIKeyLIVAYDNFTPHCCM-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N,N-dipropylbenzenesulfonamide
CID 166472515
2-(hydroxymethyl)-N,N-dimethylbenzene-1-sulfonamide
CID 14006032
[4-(Pyrrolidine-1-sulfonyl)phenyl]methanol
CID 65753275
2-Fluoro-4-(hydroxymethyl)benzene-1-sulfonamide
CID 79187098
[4-(4-Ethylpiperazin-1-yl)sulfonylphenyl]methanol
CID 65753008
1-[4-(Hydroxymethyl)phenyl]sulfonylpiperidin-4-ol
CID 155923753
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135004079
N-[5-(3-fluorophenyl)-4-hydroxypentyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 135068629
N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135079644
(R)-(4-fluorophenyl)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]methanol
CID 166441488
N-(3-hydroxypropyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 86173844
N,N-diethyl-3-[4,4,4-trifluoro-1,3-dihydroxy-3-(trifluoromethyl)butyl]benzenesulfonamide
CID 294258

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 79186950) is N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(CC)S(=O)(=O)c1ccc(CO)cc1F.
What is the InChIKey of N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is LIVAYDNFTPHCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-4-15(8-10(2)3)19(17,18)13-6-5-11(9-16)7-12(13)14/h5-7,16H,2,4,8-9H2,1,3H3.
What are the key properties of N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide?
N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 287.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 79186950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).