[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate

C24H28FN5O4S — CID 90682603

IUPAC[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate
SMILESCCS(=O)(=O)N1CCN(c2ccc(NC(=O)OC(Cn3ccnc3)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H28FN5O4S/c1-2-35(32,33)30-15-13-29(14-16-30)22-9-7-21(8-10-22)27-24(31)34-23(17-28-12-11-26-18-28)19-3-5-20(25)6-4-19/h3-12,18,23H,2,13-17H2,1H3,(H,27,31)
InChIKeyARRHNUBWPABKMP-UHFFFAOYSA-N
MW501.58 g/mol
LogP3.48
Rot. Bonds8

About [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate

[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate (PubChem CID 90682603) has the molecular formula C24H28FN5O4S and a molecular weight of 501.58 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate
PubChem CID90682603
Molecular FormulaC24H28FN5O4S
Molecular Weight501.58 g/mol
Exact Mass501.18
IUPAC Name[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate
SMILESCCS(=O)(=O)N1CCN(c2ccc(NC(=O)OC(Cn3ccnc3)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C24H28FN5O4S/c1-2-35(32,33)30-15-13-29(14-16-30)22-9-7-21(8-10-22)27-24(31)34-23(17-28-12-11-26-18-28)19-3-5-20(25)6-4-19/h3-12,18,23H,2,13-17H2,1H3,(H,27,31)
InChIKeyARRHNUBWPABKMP-UHFFFAOYSA-N
XLogP3.48
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate (CID 90682603) is [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate is CCS(=O)(=O)N1CCN(c2ccc(NC(=O)OC(Cn3ccnc3)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is ARRHNUBWPABKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O4S/c1-2-35(32,33)30-15-13-29(14-16-30)22-9-7-21(8-10-22)27-24(31)34-23(17-28-12-11-26-18-28)19-3-5-20(25)6-4-19/h3-12,18,23H,2,13-17H2,1H3,(H,27,31).
What are the key properties of [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate?
[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 501.58 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] N-[4-(4-ethylsulfonylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 90682603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).