2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate

C23H28N4O8S — CID 70210874

IUPAC2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
SMILESCCCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NCCOC(C)=O)nc2)cc1
InChIInChI=1S/C23H28N4O8S/c1-3-4-20(29)24-12-11-17-5-8-19(9-6-17)36(32,33)27-22(30)18-7-10-21(26-15-18)35-23(31)25-13-14-34-16(2)28/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,29)(H,25,31)(H,27,30)
InChIKeyDXVDWNYZQVPPQW-UHFFFAOYSA-N
MW520.56 g/mol
LogP1.31
Rot. Bonds12

About 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate

2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate (PubChem CID 70210874) has the molecular formula C23H28N4O8S and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate.

Molecular Properties

Compound Name2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
PubChem CID70210874
Molecular FormulaC23H28N4O8S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate
SMILESCCCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NCCOC(C)=O)nc2)cc1
InChIInChI=1S/C23H28N4O8S/c1-3-4-20(29)24-12-11-17-5-8-19(9-6-17)36(32,33)27-22(30)18-7-10-21(26-15-18)35-23(31)25-13-14-34-16(2)28/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,29)(H,25,31)(H,27,30)
InChIKeyDXVDWNYZQVPPQW-UHFFFAOYSA-N
XLogP1.31
TPSA169.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate with MolForge

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Related Compounds

2-[[5-[[4-[2-(3-phenylpropanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl 2-methylbenzoate
CID 70212857
[5-[[4-[2-(pentanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentyl carbonate
CID 67749377
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70210901
[5-[[4-[2-[(2-phenoxyacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212202
2-[[5-[[4-(2-benzamidoethyl)phenyl]sulfonylcarbamoyl]pyridine-2-carbonyl]amino]ethyl acetate
CID 19970564
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70210869
[(2R)-butan-2-yl] 5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]pyridine-2-carboxylate
CID 54143030
[5-[[4-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70212108
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-hydroxyethyl)carbamate
CID 70213172

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate?
The IUPAC name of 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate (CID 70210874) is 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate.
What is the SMILES notation for 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate?
The canonical SMILES for 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate is CCCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(OC(=O)NCCOC(C)=O)nc2)cc1.
What is the InChIKey of 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate?
The InChIKey is DXVDWNYZQVPPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O8S/c1-3-4-20(29)24-12-11-17-5-8-19(9-6-17)36(32,33)27-22(30)18-7-10-21(26-15-18)35-23(31)25-13-14-34-16(2)28/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,29)(H,25,31)(H,27,30).
What are the key properties of 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate?
2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate has a molecular weight of 520.56 g/mol, XLogP of 1.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[4-[2-(butanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl]oxycarbonylamino]ethyl acetate is sourced from PubChem (CID 70210874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).