3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide

C31H38F3N5O4S — CID 167013869

IUPAC3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2nc(O[C@H]3CN[C@@H](CC(C)C)CN(CC(F)(F)F)C3)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C31H38F3N5O4S/c1-19(2)12-24-16-39(18-31(32,33)34)17-25(15-35-24)43-28-14-27(29-20(3)8-6-9-21(29)4)36-30(37-28)38-44(41,42)26-11-7-10-23(13-26)22(5)40/h6-11,13-14,19,24-25,35H,12,15-18H2,1-5H3,(H,36,37,38)/t24-,25-/m0/s1
InChIKeyVFGUGELXMPGPCH-DQEYMECFSA-N
MW633.74 g/mol
LogP5.39
Rot. Bonds10

About 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide

3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 167013869) has the molecular formula C31H38F3N5O4S and a molecular weight of 633.74 g/mol. Its IUPAC name is 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide
PubChem CID167013869
Molecular FormulaC31H38F3N5O4S
Molecular Weight633.74 g/mol
Exact Mass633.26
IUPAC Name3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2nc(O[C@H]3CN[C@@H](CC(C)C)CN(CC(F)(F)F)C3)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C31H38F3N5O4S/c1-19(2)12-24-16-39(18-31(32,33)34)17-25(15-35-24)43-28-14-27(29-20(3)8-6-9-21(29)4)36-30(37-28)38-44(41,42)26-11-7-10-23(13-26)22(5)40/h6-11,13-14,19,24-25,35H,12,15-18H2,1-5H3,(H,36,37,38)/t24-,25-/m0/s1
InChIKeyVFGUGELXMPGPCH-DQEYMECFSA-N
XLogP5.39
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.74
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[4-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]piperazin-2-yl]methoxy]pyrimidin-2-yl]benzenesulfonamide
CID 167013899
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005915
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[(3R)-3-amino-5-methylhexyl]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzamide
CID 174150491
3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243788
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354
3-[[4-[(2R)-2-amino-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655760
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
N-[4-[3-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyazetidine-1-carbonyl]phenyl]acetamide
CID 170409166
3-[[4-(2,6-dimethylphenyl)-6-methoxypyrimidin-2-yl]sulfamoyl]-N-fluoro-N-[7-(2-propan-2-yloxyethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide
CID 170414364

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide (CID 167013869) is 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2nc(O[C@H]3CN[C@@H](CC(C)C)CN(CC(F)(F)F)C3)cc(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is VFGUGELXMPGPCH-DQEYMECFSA-N. The full InChI is InChI=1S/C31H38F3N5O4S/c1-19(2)12-24-16-39(18-31(32,33)34)17-25(15-35-24)43-28-14-27(29-20(3)8-6-9-21(29)4)36-30(37-28)38-44(41,42)26-11-7-10-23(13-26)22(5)40/h6-11,13-14,19,24-25,35H,12,15-18H2,1-5H3,(H,36,37,38)/t24-,25-/m0/s1.
What are the key properties of 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide?
3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 633.74 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[4-(2,6-dimethylphenyl)-6-[[(3S,6S)-3-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-1,4-diazepan-6-yl]oxy]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 167013869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).