[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate

C16H19NO4S — CID 91116728

IUPAC[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(C)C(O)c2ccccc2)cc1
InChIInChI=1S/C16H19NO4S/c1-12-8-10-15(11-9-12)22(19,20)21-17-13(2)16(18)14-6-4-3-5-7-14/h3-11,13,16-18H,1-2H3
InChIKeyVFXNQWBABCLLRE-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.33
Rot. Bonds6

About [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate

[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate (PubChem CID 91116728) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate
PubChem CID91116728
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(C)C(O)c2ccccc2)cc1
InChIInChI=1S/C16H19NO4S/c1-12-8-10-15(11-9-12)22(19,20)21-17-13(2)16(18)14-6-4-3-5-7-14/h3-11,13,16-18H,1-2H3
InChIKeyVFXNQWBABCLLRE-UHFFFAOYSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
2-[2-(4-methylphenyl)sulfonylethylamino]-1-phenylpropan-1-ol
CID 110184970
2-(methoxyamino)-1-phenylpropan-1-ol
CID 170043832
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 13293571
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
CID 172832432
CID 172832432
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate
CID 173143427
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]benzenesulfonamide
CID 10471593
[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 176535441

Frequently Asked Questions

What is the IUPAC name of [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate (CID 91116728) is [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC(C)C(O)c2ccccc2)cc1.
What is the InChIKey of [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate?
The InChIKey is VFXNQWBABCLLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S/c1-12-8-10-15(11-9-12)22(19,20)21-17-13(2)16(18)14-6-4-3-5-7-14/h3-11,13,16-18H,1-2H3.
What are the key properties of [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate?
[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate has a molecular weight of 321.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 91116728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).