heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate

C29H33N3O8S — CID 67749392

IUPACheptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
SMILESCCCC(CCC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCOc3ccccc3)cc2)cn1
InChIInChI=1S/C29H33N3O8S/c1-3-8-24(9-4-2)39-29(35)40-26-17-14-22(20-31-26)28(34)32-41(36,37)25-15-12-21(13-16-25)27(33)30-18-19-38-23-10-6-5-7-11-23/h5-7,10-17,20,24H,3-4,8-9,18-19H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyAWSWIBHNKBVXRA-UHFFFAOYSA-N
MW583.66 g/mol
LogP4.49
Rot. Bonds14

About heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate

heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate (PubChem CID 67749392) has the molecular formula C29H33N3O8S and a molecular weight of 583.66 g/mol. Its IUPAC name is heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate.

Molecular Properties

Compound Nameheptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
PubChem CID67749392
Molecular FormulaC29H33N3O8S
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC Nameheptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
SMILESCCCC(CCC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCOc3ccccc3)cc2)cn1
InChIInChI=1S/C29H33N3O8S/c1-3-8-24(9-4-2)39-29(35)40-26-17-14-22(20-31-26)28(34)32-41(36,37)25-15-12-21(13-16-25)27(33)30-18-19-38-23-10-6-5-7-11-23/h5-7,10-17,20,24H,3-4,8-9,18-19H2,1-2H3,(H,30,33)(H,32,34)
InChIKeyAWSWIBHNKBVXRA-UHFFFAOYSA-N
XLogP4.49
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

pentan-3-yl [5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749243
[5-[[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749323
[5-[[4-(2-methoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70212189
[5-[[4-[2-(2-ethylbutanoylamino)ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] pentan-3-yl carbonate
CID 67749317
[5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] propan-2-yl carbonate
CID 67749212
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70214059
[5-[[4-(3-phenylpropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70213122
[5-[[4-(benzylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-methoxyethyl)carbamate
CID 70213168
methyl [5-[[4-[2-[(2-phenylacetyl)amino]ethyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749385
[5-[[4-(ethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-ethoxyethyl)carbamate
CID 70210869
ethyl [5-[[4-[2-(4-fluorophenyl)ethylcarbamoyl]phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate
CID 67749474
[5-[[4-(3-ethoxypropylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] N-(2-aminoacetyl)carbamate
CID 70212511

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
The IUPAC name of heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate (CID 67749392) is heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate.
What is the SMILES notation for heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
The canonical SMILES for heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate is CCCC(CCC)OC(=O)Oc1ccc(C(=O)NS(=O)(=O)c2ccc(C(=O)NCCOc3ccccc3)cc2)cn1.
What is the InChIKey of heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
The InChIKey is AWSWIBHNKBVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8S/c1-3-8-24(9-4-2)39-29(35)40-26-17-14-22(20-31-26)28(34)32-41(36,37)25-15-12-21(13-16-25)27(33)30-18-19-38-23-10-6-5-7-11-23/h5-7,10-17,20,24H,3-4,8-9,18-19H2,1-2H3,(H,30,33)(H,32,34).
What are the key properties of heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate?
heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate has a molecular weight of 583.66 g/mol, XLogP of 4.49, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl [5-[[4-(2-phenoxyethylcarbamoyl)phenyl]sulfonylcarbamoyl]-2-pyridinyl] carbonate is sourced from PubChem (CID 67749392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).