N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide

C17H21FN2O2S — CID 70939384

IUPACN-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CNc2cccc(F)c2)cc1
InChIInChI=1S/C17H21FN2O2S/c1-17(2,3)23(21,22)20-15-9-7-13(8-10-15)12-19-16-6-4-5-14(18)11-16/h4-11,19-20H,12H2,1-3H3
InChIKeyLEUHYCYCLTVPJZ-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.98
Rot. Bonds5

About N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide

N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 70939384) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID70939384
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC NameN-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CNc2cccc(F)c2)cc1
InChIInChI=1S/C17H21FN2O2S/c1-17(2,3)23(21,22)20-15-9-7-13(8-10-15)12-19-16-6-4-5-14(18)11-16/h4-11,19-20H,12H2,1-3H3
InChIKeyLEUHYCYCLTVPJZ-UHFFFAOYSA-N
XLogP3.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939425
N-[4-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
3-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 39360354
N-[4-[(2,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939392
N-[4-[(4-fluorophenyl)methylamino]phenyl]ethanesulfonamide
CID 60932275
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
N-[4-[(4-cyclopentyloxy-3-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939912
3-fluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43762165
4-(ethylaminomethyl)-N-(3-fluorophenyl)benzenesulfonamide
CID 28715922
N-[(3-fluorophenyl)methyl]-3-iodoaniline
CID 28879212
N-[[3-(aminomethyl)phenyl]methyl]-3-fluoroaniline
CID 105488137

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide (CID 70939384) is N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1ccc(CNc2cccc(F)c2)cc1.
What is the InChIKey of N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is LEUHYCYCLTVPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-17(2,3)23(21,22)20-15-9-7-13(8-10-15)12-19-16-6-4-5-14(18)11-16/h4-11,19-20H,12H2,1-3H3.
What are the key properties of N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 336.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 70939384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).