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

C24H33NO6S — CID 87401666

IUPAC[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H33NO6S/c1-6-7-8-18-9-15-21(16-10-18)32(28,29)31-20-13-11-19(12-14-20)22(26)17-25(5)23(27)30-24(2,3)4/h9-16,22,26H,6-8,17H2,1-5H3
InChIKeySIYWONWRQOQKGR-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.70
Rot. Bonds9

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

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate (PubChem CID 87401666) has the molecular formula C24H33NO6S and a molecular weight of 463.60 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate
PubChem CID87401666
Molecular FormulaC24H33NO6S
Molecular Weight463.60 g/mol
Exact Mass463.20
IUPAC Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate
SMILESCCCCc1ccc(S(=O)(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H33NO6S/c1-6-7-8-18-9-15-21(16-10-18)32(28,29)31-20-13-11-19(12-14-20)22(26)17-25(5)23(27)30-24(2,3)4/h9-16,22,26H,6-8,17H2,1-5H3
InChIKeySIYWONWRQOQKGR-UHFFFAOYSA-N
XLogP4.70
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.70
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] 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-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
[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-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
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-(2-fluorophenyl)acetate
CID 67439101
2-[1-[4-(4-butylbenzoyl)oxyphenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazole-1-carboxylic acid
CID 151672796
[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-butylbenzenesulfonate?
The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate (CID 87401666) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate.
What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate?
The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate is CCCCc1ccc(S(=O)(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate?
The InChIKey is SIYWONWRQOQKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO6S/c1-6-7-8-18-9-15-21(16-10-18)32(28,29)31-20-13-11-19(12-14-20)22(26)17-25(5)23(27)30-24(2,3)4/h9-16,22,26H,6-8,17H2,1-5H3.
What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate?
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-butylbenzenesulfonate has a molecular weight of 463.60 g/mol, XLogP of 4.70, 9 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-butylbenzenesulfonate is sourced from PubChem (CID 87401666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).