butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate

C22H27N3O5S — CID 56928733

IUPACbutyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)N2CC(c3ccccc3)NC2=O)cc1CC
InChIInChI=1S/C22H27N3O5S/c1-3-5-13-30-22(27)24-19-12-11-18(14-16(19)4-2)31(28,29)25-15-20(23-21(25)26)17-9-7-6-8-10-17/h6-12,14,20H,3-5,13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyTTXMTWQCEVUMIA-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.05
Rot. Bonds8

About butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate

butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate (PubChem CID 56928733) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate
PubChem CID56928733
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Namebutyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(S(=O)(=O)N2CC(c3ccccc3)NC2=O)cc1CC
InChIInChI=1S/C22H27N3O5S/c1-3-5-13-30-22(27)24-19-12-11-18(14-16(19)4-2)31(28,29)25-15-20(23-21(25)26)17-9-7-6-8-10-17/h6-12,14,20H,3-5,13,15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyTTXMTWQCEVUMIA-UHFFFAOYSA-N
XLogP4.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
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-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate?
The IUPAC name of butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate (CID 56928733) is butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate.
What is the SMILES notation for butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate?
The canonical SMILES for butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate is CCCCOC(=O)Nc1ccc(S(=O)(=O)N2CC(c3ccccc3)NC2=O)cc1CC.
What is the InChIKey of butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate?
The InChIKey is TTXMTWQCEVUMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-3-5-13-30-22(27)24-19-12-11-18(14-16(19)4-2)31(28,29)25-15-20(23-21(25)26)17-9-7-6-8-10-17/h6-12,14,20H,3-5,13,15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate?
butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate has a molecular weight of 445.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-ethyl-4-(2-oxo-4-phenylimidazolidin-1-yl)sulfonylphenyl]carbamate is sourced from PubChem (CID 56928733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).