tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride

C19H26ClN3O6S — CID 110168539

IUPACtert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride
SMILESCC(C)(C)[NH2+]CC(O)COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C19H25N3O6S.ClH/c1-19(2,3)20-12-16(23)13-28-17-8-4-14(5-9-17)21-29(26,27)18-10-6-15(7-11-18)22(24)25;/h4-11,16,20-21,23H,12-13H2,1-3H3;1H
InChIKeyYWZSWEZWADSKKN-UHFFFAOYSA-N
MW459.95 g/mol
LogP-1.50
Rot. Bonds9

About tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride

tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride (PubChem CID 110168539) has the molecular formula C19H26ClN3O6S and a molecular weight of 459.95 g/mol. Its IUPAC name is tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride.

Molecular Properties

Compound Nametert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride
PubChem CID110168539
Molecular FormulaC19H26ClN3O6S
Molecular Weight459.95 g/mol
Exact Mass459.12
IUPAC Nametert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride
SMILESCC(C)(C)[NH2+]CC(O)COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIInChI=1S/C19H25N3O6S.ClH/c1-19(2,3)20-12-16(23)13-28-17-8-4-14(5-9-17)21-29(26,27)18-10-6-15(7-11-18)22(24)25;/h4-11,16,20-21,23H,12-13H2,1-3H3;1H
InChIKeyYWZSWEZWADSKKN-UHFFFAOYSA-N
XLogP-1.50
TPSA135.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride?
The IUPAC name of tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride (CID 110168539) is tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride.
What is the SMILES notation for tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride?
The canonical SMILES for tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride is CC(C)(C)[NH2+]CC(O)COc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.[Cl-].
What is the InChIKey of tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride?
The InChIKey is YWZSWEZWADSKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6S.ClH/c1-19(2,3)20-12-16(23)13-28-17-8-4-14(5-9-17)21-29(26,27)18-10-6-15(7-11-18)22(24)25;/h4-11,16,20-21,23H,12-13H2,1-3H3;1H.
What are the key properties of tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride?
tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride has a molecular weight of 459.95 g/mol, XLogP of -1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-hydroxy-3-[4-[(4-nitrophenyl)sulfonylamino]phenoxy]propyl]azanium chloride is sourced from PubChem (CID 110168539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).