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

C20H24ClNO6S — CID 87401513

IUPAC[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCN(CC(O)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24ClNO6S/c1-20(2,3)27-19(24)22(4)13-18(23)14-5-9-16(10-6-14)28-29(25,26)17-11-7-15(21)8-12-17/h5-12,18,23H,13H2,1-4H3
InChIKeyCXRMVVJNVFLFLR-UHFFFAOYSA-N
MW441.93 g/mol
LogP4.01
Rot. Bonds6

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

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 87401513) has the molecular formula C20H24ClNO6S and a molecular weight of 441.93 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
PubChem CID87401513
Molecular FormulaC20H24ClNO6S
Molecular Weight441.93 g/mol
Exact Mass441.10
IUPAC Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate
SMILESCN(CC(O)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H24ClNO6S/c1-20(2,3)27-19(24)22(4)13-18(23)14-5-9-16(10-6-14)28-29(25,26)17-11-7-15(21)8-12-17/h5-12,18,23H,13H2,1-4H3
InChIKeyCXRMVVJNVFLFLR-UHFFFAOYSA-N
XLogP4.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.93
LogP ≤ 54.01
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-butylbenzenesulfonate
CID 87401666
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] naphthalene-2-sulfonate
CID 87402091
[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] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 87401683
[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-(2-fluorophenyl)acetate
CID 67439101
[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] 2,4-dimethoxybenzoate
CID 67440875
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-methoxy-2-phenylacetate
CID 67440226
2-[(4-chlorophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 118142927
tert-butyl N-[(2R)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]-N-methylcarbamate
CID 86705525
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 3-cyclopentylpropanoate
CID 67439143

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate (CID 87401513) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate is CN(CC(O)c1ccc(OS(=O)(=O)c2ccc(Cl)cc2)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] 4-chlorobenzenesulfonate?
The InChIKey is CXRMVVJNVFLFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO6S/c1-20(2,3)27-19(24)22(4)13-18(23)14-5-9-16(10-6-14)28-29(25,26)17-11-7-15(21)8-12-17/h5-12,18,23H,13H2,1-4H3.
What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate?
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 441.93 g/mol, XLogP of 4.01, 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] 4-chlorobenzenesulfonate is sourced from PubChem (CID 87401513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).