N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline

C21H20FNO4S2 — CID 102494666

IUPACN-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline
SMILESCN(CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20FNO4S2/c1-23(18-11-5-2-6-12-18)17-21(22,28(24,25)19-13-7-3-8-14-19)29(26,27)20-15-9-4-10-16-20/h2-16H,17H2,1H3
InChIKeyURODXPVAUWSSSV-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.69
Rot. Bonds7

About N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline

N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline (PubChem CID 102494666) has the molecular formula C21H20FNO4S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline.

Molecular Properties

Compound NameN-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline
PubChem CID102494666
Molecular FormulaC21H20FNO4S2
Molecular Weight433.53 g/mol
Exact Mass433.08
IUPAC NameN-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline
SMILESCN(CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20FNO4S2/c1-23(18-11-5-2-6-12-18)17-21(22,28(24,25)19-13-7-3-8-14-19)29(26,27)20-15-9-4-10-16-20/h2-16H,17H2,1H3
InChIKeyURODXPVAUWSSSV-UHFFFAOYSA-N
XLogP3.69
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60762861
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
ethane;trifluoromethylsulfonylbenzene
CID 144556552
2-fluoro-N',2-dimethyl-N'-phenylpropane-1,3-diamine
CID 105450124
benzene;tribromomethylsulfonylbenzene
CID 70302042
(benzenesulfonyl-fluoro-iodomethyl)sulfonylbenzene
CID 132518084
2,2-dimethyl-3-(N-methylanilino)propanoyl chloride
CID 82041011
N-(4-fluoro-2,2-dimethylbutyl)-N-methylaniline
CID 155197841
N-(2-chloroethyl)-N-methyl-4-(trifluoromethylsulfonyl)aniline
CID 63388790
2-(N-methylanilino)-1,1-diphenylethanol
CID 138972494
sodium (N-methylanilino)methanesulfonic acid
CID 54599299
2,2-dimethyl-3-(N-methylanilino)-1-phenylpropan-1-one
CID 63195859

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline?
The IUPAC name of N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline (CID 102494666) is N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline.
What is the SMILES notation for N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline?
The canonical SMILES for N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline is CN(CC(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline?
The InChIKey is URODXPVAUWSSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S2/c1-23(18-11-5-2-6-12-18)17-21(22,28(24,25)19-13-7-3-8-14-19)29(26,27)20-15-9-4-10-16-20/h2-16H,17H2,1H3.
What are the key properties of N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline?
N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline has a molecular weight of 433.53 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(benzenesulfonyl)-2-fluoroethyl]-N-methylaniline is sourced from PubChem (CID 102494666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).