[4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate

C23H23NO5S — CID 70632289

IUPAC[4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate
SMILESCCN(c1ccccc1)C(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23NO5S/c1-3-24(19-10-6-4-7-11-19)18(2)28-23(25)29-20-14-16-22(17-15-20)30(26,27)21-12-8-5-9-13-21/h4-18H,3H2,1-2H3
InChIKeyLQXZESUSELZUED-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.91
Rot. Bonds7

About [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate

[4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate (PubChem CID 70632289) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate.

Molecular Properties

Compound Name[4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate
PubChem CID70632289
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name[4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate
SMILESCCN(c1ccccc1)C(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23NO5S/c1-3-24(19-10-6-4-7-11-19)18(2)28-23(25)29-20-14-16-22(17-15-20)30(26,27)21-12-8-5-9-13-21/h4-18H,3H2,1-2H3
InChIKeyLQXZESUSELZUED-UHFFFAOYSA-N
XLogP4.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-(N-ethylanilino)ethyl [4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 21420364
1-(N-ethylanilino)butyl phenyl carbonate
CID 70632036
1-(N-methylanilino)ethyl (4-methylphenyl) carbonate
CID 70631980
benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
CID 159893147
1-(N-ethylanilino)ethyl 4-phenylbenzoate
CID 70632799
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
1-[N-(1-methoxyethyl)anilino]ethyl phenyl carbonate
CID 21419953
1-(3-ethoxy-N-methylanilino)ethyl phenyl carbonate
CID 70631943
prop-2-ynyl 2-(N-ethylanilino)propanoate
CID 23345915
N-[1-(4-chloro-3-methylphenoxy)ethyl]-N-ethylaniline
CID 70632882
bis(N-ethylanilino) benzene-1,4-disulfonate
CID 57221267
[4-[ethyl(phenyl)sulfamoyl]phenyl] cyclopentanecarboxylate
CID 8502968

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate?
The IUPAC name of [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate (CID 70632289) is [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate.
What is the SMILES notation for [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate?
The canonical SMILES for [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate is CCN(c1ccccc1)C(C)OC(=O)Oc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate?
The InChIKey is LQXZESUSELZUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-3-24(19-10-6-4-7-11-19)18(2)28-23(25)29-20-14-16-22(17-15-20)30(26,27)21-12-8-5-9-13-21/h4-18H,3H2,1-2H3.
What are the key properties of [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate?
[4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate has a molecular weight of 425.51 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)phenyl] 1-(N-ethylanilino)ethyl carbonate is sourced from PubChem (CID 70632289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).