2-phenylethylcarbamoyl phenylmethanesulfonate

C16H17NO4S — CID 174927101

IUPAC2-phenylethylcarbamoyl phenylmethanesulfonate
SMILESO=C(NCCc1ccccc1)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H17NO4S/c18-16(17-12-11-14-7-3-1-4-8-14)21-22(19,20)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18)
InChIKeyZFKGTKZMBTUGOE-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.49
Rot. Bonds6

About 2-phenylethylcarbamoyl phenylmethanesulfonate

2-phenylethylcarbamoyl phenylmethanesulfonate (PubChem CID 174927101) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-phenylethylcarbamoyl phenylmethanesulfonate.

Molecular Properties

Compound Name2-phenylethylcarbamoyl phenylmethanesulfonate
PubChem CID174927101
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name2-phenylethylcarbamoyl phenylmethanesulfonate
SMILESO=C(NCCc1ccccc1)OS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H17NO4S/c18-16(17-12-11-14-7-3-1-4-8-14)21-22(19,20)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18)
InChIKeyZFKGTKZMBTUGOE-UHFFFAOYSA-N
XLogP2.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(2-phenylethyl)carbamate
CID 12632743
benzylsulfonyl acetate
CID 18539477
2-(benzylsulfonylamino)-N-(2-phenylethyl)acetamide
CID 39192170
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzylsulfonyl 3-hydroxypropanoate
CID 171561770
(4-methylphenyl) N-(2-phenylethyl)carbamate
CID 10801006
2-benzylsulfonyl-N-(2-phenylethyl)benzamide
CID 5297896
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
2-phenylethylcarbamothioic S-acid
CID 11116669
10-(2-phenylethylcarbamoyloxy)deca-4,6-diynyl N-(2-phenylethyl)carbamate
CID 168908373

Frequently Asked Questions

What is the IUPAC name of 2-phenylethylcarbamoyl phenylmethanesulfonate?
The IUPAC name of 2-phenylethylcarbamoyl phenylmethanesulfonate (CID 174927101) is 2-phenylethylcarbamoyl phenylmethanesulfonate.
What is the SMILES notation for 2-phenylethylcarbamoyl phenylmethanesulfonate?
The canonical SMILES for 2-phenylethylcarbamoyl phenylmethanesulfonate is O=C(NCCc1ccccc1)OS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-phenylethylcarbamoyl phenylmethanesulfonate?
The InChIKey is ZFKGTKZMBTUGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-16(17-12-11-14-7-3-1-4-8-14)21-22(19,20)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,17,18).
What are the key properties of 2-phenylethylcarbamoyl phenylmethanesulfonate?
2-phenylethylcarbamoyl phenylmethanesulfonate has a molecular weight of 319.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethylcarbamoyl phenylmethanesulfonate is sourced from PubChem (CID 174927101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).