[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate

C25H26N2O6S — CID 122417198

IUPAC[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)COc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1
InChIInChI=1S/C25H26N2O6S/c1-17-4-11-22(12-5-17)34(29,30)32-16-20(28)15-31-21-10-13-24-23(14-21)26-25(33-24)18-6-8-19(9-7-18)27(2)3/h4-14,20,28H,15-16H2,1-3H3/t20-/m0/s1
InChIKeyXLSXVPKJEOUMIV-FQEVSTJZSA-N
MW482.56 g/mol
LogP4.01
Rot. Bonds9

About [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate

[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 122417198) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID122417198
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)COc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1
InChIInChI=1S/C25H26N2O6S/c1-17-4-11-22(12-5-17)34(29,30)32-16-20(28)15-31-21-10-13-24-23(14-21)26-25(33-24)18-6-8-19(9-7-18)27(2)3/h4-14,20,28H,15-16H2,1-3H3/t20-/m0/s1
InChIKeyXLSXVPKJEOUMIV-FQEVSTJZSA-N
XLogP4.01
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413452
[(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
CID 122417228
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 71817344
(2R)-3-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 122413458
(2S)-1-[[2-[4-(methylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]butan-2-ol
CID 129018172
(2S)-1-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413455
[2-hydroxy-3-[2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)quinolin-6-yl]oxypropyl] 4-methylbenzenesulfonate
CID 118657096
4-(5-ethyl-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
CID 91684357
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
2-[4-(4-ethoxyphenyl)phenyl]-5-methyl-1,3-benzoxazole
CID 102448915

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 122417198) is [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)COc2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)cc1.
What is the InChIKey of [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is XLSXVPKJEOUMIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-17-4-11-22(12-5-17)34(29,30)32-16-20(28)15-31-21-10-13-24-23(14-21)26-25(33-24)18-6-8-19(9-7-18)27(2)3/h4-14,20,28H,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate?
[(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 482.56 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 122417198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).