[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate

C16H17NO5S — CID 142664065

IUPAC[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(NC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-23(19,20)21-12-15(13-8-4-2-5-9-13)17-16(18)22-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,17,18)
InChIKeyIIOUKLGAPGLYMY-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.49
Rot. Bonds6

About [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate

[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate (PubChem CID 142664065) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate.

Molecular Properties

Compound Name[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate
PubChem CID142664065
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate
SMILESCS(=O)(=O)OCC(NC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-23(19,20)21-12-15(13-8-4-2-5-9-13)17-16(18)22-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,17,18)
InChIKeyIIOUKLGAPGLYMY-UHFFFAOYSA-N
XLogP2.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.49
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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Related Compounds

[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
phenyl N-[2-(dimethylamino)-1-phenylethyl]carbamate
CID 60676334
2-(phenoxycarbonylamino)ethyl methanesulfonate
CID 87999644
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
phenyl 2-methylsulfonyloxy-2-phenylacetate
CID 118035163
4-(4-fluorophenyl)-4-(phenoxycarbonylamino)butanoic acid
CID 110671683
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate
CID 23290257
phenyl N-[(4-methoxyphenyl)-phenylmethyl]carbamate
CID 101077412
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
phenyl N-(1-amino-3-methoxypropan-2-yl)carbamate
CID 106181068
[(2R)-2-(ethoxycarbonylamino)-2-phenylethyl] ethyl carbonate
CID 102239022

Frequently Asked Questions

What is the IUPAC name of [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate?
The IUPAC name of [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate (CID 142664065) is [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate.
What is the SMILES notation for [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate?
The canonical SMILES for [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate is CS(=O)(=O)OCC(NC(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate?
The InChIKey is IIOUKLGAPGLYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-23(19,20)21-12-15(13-8-4-2-5-9-13)17-16(18)22-14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,17,18).
What are the key properties of [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate?
[2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate has a molecular weight of 335.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenoxycarbonylamino)-2-phenylethyl] methanesulfonate is sourced from PubChem (CID 142664065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).