[(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate

C20H27NO5S2 — CID 14551343

IUPAC[(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate
SMILESCCCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO5S2/c1-4-5-6-18(21-27(22,23)19-11-7-16(2)8-12-19)15-26-28(24,25)20-13-9-17(3)10-14-20/h7-14,18,21H,4-6,15H2,1-3H3/t18-/m0/s1
InChIKeyITIFFSRRZXOVNX-SFHVURJKSA-N
MW425.57 g/mol
LogP3.55
Rot. Bonds10

About [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate

[(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate (PubChem CID 14551343) has the molecular formula C20H27NO5S2 and a molecular weight of 425.57 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate
PubChem CID14551343
Molecular FormulaC20H27NO5S2
Molecular Weight425.57 g/mol
Exact Mass425.13
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate
SMILESCCCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO5S2/c1-4-5-6-18(21-27(22,23)19-11-7-16(2)8-12-19)15-26-28(24,25)20-13-9-17(3)10-14-20/h7-14,18,21H,4-6,15H2,1-3H3/t18-/m0/s1
InChIKeyITIFFSRRZXOVNX-SFHVURJKSA-N
XLogP3.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate (CID 14551343) is [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate is CCCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate?
The InChIKey is ITIFFSRRZXOVNX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27NO5S2/c1-4-5-6-18(21-27(22,23)19-11-7-16(2)8-12-19)15-26-28(24,25)20-13-9-17(3)10-14-20/h7-14,18,21H,4-6,15H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate?
[(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate has a molecular weight of 425.57 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylphenyl)sulfonylamino]hexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14551343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).