2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate

C19H23NO6S — CID 118796849

IUPAC2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H23NO6S/c1-16-7-9-18(10-8-16)27(22,23)26-14-13-24-12-11-20-19(21)25-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyBDNVZFIGDYNZFH-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.64
Rot. Bonds10

About 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 118796849) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID118796849
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H23NO6S/c1-16-7-9-18(10-8-16)27(22,23)26-14-13-24-12-11-20-19(21)25-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,21)
InChIKeyBDNVZFIGDYNZFH-UHFFFAOYSA-N
XLogP2.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
2-[2-[2-oxo-2-(phenylmethoxyamino)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 132558174
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
benzyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 162341693
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
benzyl N-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170898622
[(2S)-2-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
ethyl (E)-4-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 168818022
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate (CID 118796849) is 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is BDNVZFIGDYNZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-16-7-9-18(10-8-16)27(22,23)26-14-13-24-12-11-20-19(21)25-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,20,21).
What are the key properties of 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 393.46 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118796849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).