butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate

C22H28N2O5S — CID 44567852

IUPACbutyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C22H28N2O5S/c1-4-7-16-29-22(26)23-30(27,28)20-11-9-8-10-19(20)17-12-14-18(15-13-17)21(25)24(5-2)6-3/h8-15H,4-7,16H2,1-3H3,(H,23,26)
InChIKeyGGNLYTMMLGWDCJ-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.05
Rot. Bonds9

About butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate

butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate (PubChem CID 44567852) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate
PubChem CID44567852
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Namebutyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIInChI=1S/C22H28N2O5S/c1-4-7-16-29-22(26)23-30(27,28)20-11-9-8-10-19(20)17-12-14-18(15-13-17)21(25)24(5-2)6-3/h8-15H,4-7,16H2,1-3H3,(H,23,26)
InChIKeyGGNLYTMMLGWDCJ-UHFFFAOYSA-N
XLogP4.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate?
The IUPAC name of butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate (CID 44567852) is butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1.
What is the InChIKey of butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate?
The InChIKey is GGNLYTMMLGWDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-4-7-16-29-22(26)23-30(27,28)20-11-9-8-10-19(20)17-12-14-18(15-13-17)21(25)24(5-2)6-3/h8-15H,4-7,16H2,1-3H3,(H,23,26).
What are the key properties of butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate?
butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate has a molecular weight of 432.54 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[4-(diethylcarbamoyl)phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 44567852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).