4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C18H21FN2O2S — CID 118182336

IUPAC4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](CNc2ccc(F)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21FN2O2S/c1-18(2)16(11-21-14-7-5-13(19)6-8-14)17(18)12-3-9-15(10-4-12)24(20,22)23/h3-10,16-17,21H,11H2,1-2H3,(H2,20,22,23)/t16-,17-/m1/s1
InChIKeyQCLPPCVORIHSKW-IAGOWNOFSA-N
MW348.44 g/mol
LogP3.32
Rot. Bonds5

About 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 118182336) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID118182336
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCC1(C)[C@H](CNc2ccc(F)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C18H21FN2O2S/c1-18(2)16(11-21-14-7-5-13(19)6-8-14)17(18)12-3-9-15(10-4-12)24(20,22)23/h3-10,16-17,21H,11H2,1-2H3,(H2,20,22,23)/t16-,17-/m1/s1
InChIKeyQCLPPCVORIHSKW-IAGOWNOFSA-N
XLogP3.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide with MolForge

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Related Compounds

4-[3-[[4-fluoro-2-(trifluoromethyl)anilino]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 129186915
4-[(1R,3R)-3-[(5-chloro-4-fluoro-2-methylanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 118182407
4-[(1R,3R)-3-[(2-butoxy-5-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 163963741
4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 129203726
4-[(1R,3R)-3-[(5-fluoro-2-methoxyphenoxy)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 129160441
4-[3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
CID 118577985
4-[(4-fluoro-2-methylphenyl)methylamino]benzenesulfonamide
CID 62124000
N-[[3-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-2,2-dimethylcyclopropyl]methyl]-4-(trifluoromethyl)aniline
CID 73051209
4-fluorobenzenesulfonamide;hydroiodide
CID 175106101
1-[[(1S,3S)-2,2-dimethyl-3-[4-(sulfamoylamino)phenyl]cyclopropyl]methoxy]-4-fluoro-2-methoxybenzene
CID 118578002
N-(4-fluorophenyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508654
4-[(1R,3R)-2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropyl]benzenesulfonamide
CID 129180787

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 118182336) is 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is CC1(C)[C@H](CNc2ccc(F)cc2)[C@H]1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is QCLPPCVORIHSKW-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-18(2)16(11-21-14-7-5-13(19)6-8-14)17(18)12-3-9-15(10-4-12)24(20,22)23/h3-10,16-17,21H,11H2,1-2H3,(H2,20,22,23)/t16-,17-/m1/s1.
What are the key properties of 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 348.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-3-[(4-fluoroanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 118182336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).