butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate

C25H31N3O5S — CID 11994291

IUPACbutyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C25H31N3O5S/c1-3-5-15-32-22-11-12-24(34(30,31)27-25(29)33-16-6-4-2)23(17-22)21-9-7-20(8-10-21)18-28-14-13-26-19-28/h7-14,17,19H,3-6,15-16,18H2,1-2H3,(H,27,29)
InChIKeyLHBUCFUELOWNCW-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.99
Rot. Bonds12

About butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate

butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate (PubChem CID 11994291) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate
PubChem CID11994291
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Namebutyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C25H31N3O5S/c1-3-5-15-32-22-11-12-24(34(30,31)27-25(29)33-16-6-4-2)23(17-22)21-9-7-20(8-10-21)18-28-14-13-26-19-28/h7-14,17,19H,3-6,15-16,18H2,1-2H3,(H,27,29)
InChIKeyLHBUCFUELOWNCW-UHFFFAOYSA-N
XLogP4.99
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.99
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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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
The IUPAC name of butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate (CID 11994291) is butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
The canonical SMILES for butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1ccc(OCCCC)cc1-c1ccc(Cn2ccnc2)cc1.
What is the InChIKey of butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
The InChIKey is LHBUCFUELOWNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-3-5-15-32-22-11-12-24(34(30,31)27-25(29)33-16-6-4-2)23(17-22)21-9-7-20(8-10-21)18-28-14-13-26-19-28/h7-14,17,19H,3-6,15-16,18H2,1-2H3,(H,27,29).
What are the key properties of butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate?
butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate has a molecular weight of 485.61 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-butoxy-2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 11994291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).