3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

C23H25ClN4O5S — CID 169005915

IUPAC3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(O[C@H]2CCNC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C23H24N4O5S.ClH/c1-14-5-3-6-15(2)21(14)19-12-20(32-17-9-10-24-13-17)26-23(25-19)27-33(30,31)18-8-4-7-16(11-18)22(28)29;/h3-8,11-12,17,24H,9-10,13H2,1-2H3,(H,28,29)(H,25,26,27);1H/t17-;/m0./s1
InChIKeyWGEXTYBHDWUCIY-LMOVPXPDSA-N
MW505.00 g/mol
LogP3.42
Rot. Bonds7

About 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride

3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (PubChem CID 169005915) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
PubChem CID169005915
Molecular FormulaC23H25ClN4O5S
Molecular Weight505.00 g/mol
Exact Mass504.12
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
SMILESCc1cccc(C)c1-c1cc(O[C@H]2CCNC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl
InChIInChI=1S/C23H24N4O5S.ClH/c1-14-5-3-6-15(2)21(14)19-12-20(32-17-9-10-24-13-17)26-23(25-19)27-33(30,31)18-8-4-7-16(11-18)22(28)29;/h3-8,11-12,17,24H,9-10,13H2,1-2H3,(H,28,29)(H,25,26,27);1H/t17-;/m0./s1
InChIKeyWGEXTYBHDWUCIY-LMOVPXPDSA-N
XLogP3.42
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-3-(oxan-4-yl)propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 176655760
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-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
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
3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005858
3-[[4-[2-amino-3-[1-(trifluoromethyl)cyclopropyl]propoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245354
3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
CID 163248006
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 162532607

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride (CID 169005915) is 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is Cc1cccc(C)c1-c1cc(O[C@H]2CCNC2)nc(NS(=O)(=O)c2cccc(C(=O)O)c2)n1.Cl.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
The InChIKey is WGEXTYBHDWUCIY-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H24N4O5S.ClH/c1-14-5-3-6-15(2)21(14)19-12-20(32-17-9-10-24-13-17)26-23(25-19)27-33(30,31)18-8-4-7-16(11-18)22(28)29;/h3-8,11-12,17,24H,9-10,13H2,1-2H3,(H,28,29)(H,25,26,27);1H/t17-;/m0./s1.
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride?
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride has a molecular weight of 505.00 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride is sourced from PubChem (CID 169005915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).