ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate

C19H22N2O6S — CID 67749458

IUPACethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)CCCCc2ccccc2)cn1
InChIInChI=1S/C19H22N2O6S/c1-2-26-19(23)27-17-12-11-16(14-20-17)18(22)21-28(24,25)13-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3,(H,21,22)
InChIKeyOALKWYGARFQSAH-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.70
Rot. Bonds9

About ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate

ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate (PubChem CID 67749458) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate.

Molecular Properties

Compound Nameethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate
PubChem CID67749458
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)CCCCc2ccccc2)cn1
InChIInChI=1S/C19H22N2O6S/c1-2-26-19(23)27-17-12-11-16(14-20-17)18(22)21-28(24,25)13-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3,(H,21,22)
InChIKeyOALKWYGARFQSAH-UHFFFAOYSA-N
XLogP2.70
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-phenylbutylsulfonylcarbamoyl)pyridine-2-carboxylate
CID 19928468
ethyl [5-(naphthalen-2-ylsulfonylcarbamoyl)-2-pyridinyl] carbonate
CID 67749124
pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
methyl [5-(methylsulfonylcarbamoyl)-2-pyridinyl] carbonate
CID 67749491
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
6-(ethoxymethyl)-N-(2-phenylmethoxyethylsulfonyl)pyridine-3-carboxamide
CID 67867100
ethyl 5-[2-(4-fluorophenyl)ethylsulfonylcarbamoyl]pyridine-2-carboxylate
CID 19928247
N-(2-ethoxyethylsulfonyl)-6-(phenylmethoxymethyl)pyridine-3-carboxamide
CID 67866392
ethyl (5-methyl-2-pyridinyl) carbonate
CID 70426723

Frequently Asked Questions

What is the IUPAC name of ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate?
The IUPAC name of ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate (CID 67749458) is ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate.
What is the SMILES notation for ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate?
The canonical SMILES for ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NS(=O)(=O)CCCCc2ccccc2)cn1.
What is the InChIKey of ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate?
The InChIKey is OALKWYGARFQSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-2-26-19(23)27-17-12-11-16(14-20-17)18(22)21-28(24,25)13-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3,(H,21,22).
What are the key properties of ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate?
ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate has a molecular weight of 406.46 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [5-(4-phenylbutylsulfonylcarbamoyl)-2-pyridinyl] carbonate is sourced from PubChem (CID 67749458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).