4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide

C23H22F3NO3S — CID 59991084

IUPAC4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(F)c(F)c2F)[C@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C23H22F3NO3S/c1-16-8-10-19(11-9-16)31(28,29)27(21-13-12-20(24)22(25)23(21)26)17(2)14-30-15-18-6-4-3-5-7-18/h3-13,17H,14-15H2,1-2H3/t17-/m1/s1
InChIKeyBMIAJZFYXFKKMQ-QGZVFWFLSA-N
MW449.49 g/mol
LogP5.21
Rot. Bonds8

About 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide

4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide (PubChem CID 59991084) has the molecular formula C23H22F3NO3S and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide
PubChem CID59991084
Molecular FormulaC23H22F3NO3S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(F)c(F)c2F)[C@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C23H22F3NO3S/c1-16-8-10-19(11-9-16)31(28,29)27(21-13-12-20(24)22(25)23(21)26)17(2)14-30-15-18-6-4-3-5-7-18/h3-13,17H,14-15H2,1-2H3/t17-/m1/s1
InChIKeyBMIAJZFYXFKKMQ-QGZVFWFLSA-N
XLogP5.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
CID 142742404
ethoxymethylbenzene;methane;1-methyl-4-methylsulfonylbenzene
CID 161269952
4-methyl-N-[(2S)-1-phenylmethoxybut-3-en-2-yl]-N-[(1S)-1-phenylprop-2-enyl]benzenesulfonamide
CID 101056784
N-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(phenylmethoxymethyl)but-3-enyl]benzenesulfonamide
CID 101416823
(2R)-N,N-dimethyl-1-phenylmethoxypropan-2-amine
CID 165125005
N-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 16655816
N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 142014244
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
[3-(hexadecoxymethyl)-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 19764317
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
(1R,2S,4R,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-4-(phenylmethoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
CID 11696717
methyl(1-phenylmethoxypropan-2-yl)cyanamide
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide (CID 59991084) is 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc(F)c(F)c2F)[C@H](C)COCc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
The InChIKey is BMIAJZFYXFKKMQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22F3NO3S/c1-16-8-10-19(11-9-16)31(28,29)27(21-13-12-20(24)22(25)23(21)26)17(2)14-30-15-18-6-4-3-5-7-18/h3-13,17H,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide?
4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide has a molecular weight of 449.49 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 59991084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).