[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate

C24H27NO6S — CID 87402091

IUPAC[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate
SMILESCN(CC(O)c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27NO6S/c1-24(2,3)30-23(27)25(4)16-22(26)18-9-12-20(13-10-18)31-32(28,29)21-14-11-17-7-5-6-8-19(17)15-21/h5-15,22,26H,16H2,1-4H3
InChIKeyNNGXEHBYESPZPJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.51
Rot. Bonds6

About [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate (PubChem CID 87402091) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate
PubChem CID87402091
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate
SMILESCN(CC(O)c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27NO6S/c1-24(2,3)30-23(27)25(4)16-22(26)18-9-12-20(13-10-18)31-32(28,29)21-14-11-17-7-5-6-8-19(17)15-21/h5-15,22,26H,16H2,1-4H3
InChIKeyNNGXEHBYESPZPJ-UHFFFAOYSA-N
XLogP4.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
CID 87401513
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate
CID 87401666
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87401683
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate
CID 87401360
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-methoxy-2-phenylacetate
CID 67440226
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2-fluorophenyl)acetate
CID 67439101
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(4-propan-2-ylphenyl)acetate
CID 67439787
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4-dimethoxybenzoate
CID 67440875
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-fluorobenzoate
CID 67441214
tert-butyl N-[(2R)-2-hydroxy-2-(3-phenylmethoxyphenyl)ethyl]-N-methylcarbamate
CID 121230643
tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
CID 86705525

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate?
The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate (CID 87402091) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate.
What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate?
The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate is CN(CC(O)c1ccc(OS(=O)(=O)c2ccc3ccccc3c2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate?
The InChIKey is NNGXEHBYESPZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-24(2,3)30-23(27)25(4)16-22(26)18-9-12-20(13-10-18)31-32(28,29)21-14-11-17-7-5-6-8-19(17)15-21/h5-15,22,26H,16H2,1-4H3.
What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate?
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate has a molecular weight of 457.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate is sourced from PubChem (CID 87402091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).