4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide

C30H27BrFN3O6S — CID 90309190

IUPAC4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESNS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(Br)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H27BrFN3O6S/c31-21-3-1-20(2-4-21)30(37)13-15-35(16-14-30)29(36)34-23-17-26(40-24-7-5-22(32)6-8-24)19-27(18-23)41-25-9-11-28(12-10-25)42(33,38)39/h1-12,17-19,37H,13-16H2,(H,34,36)(H2,33,38,39)
InChIKeyREIOAPOLQUKXJF-UHFFFAOYSA-N
MW656.53 g/mol
LogP6.34
Rot. Bonds7

About 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide

4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 90309190) has the molecular formula C30H27BrFN3O6S and a molecular weight of 656.53 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID90309190
Molecular FormulaC30H27BrFN3O6S
Molecular Weight656.53 g/mol
Exact Mass655.08
IUPAC Name4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide
SMILESNS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(Br)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H27BrFN3O6S/c31-21-3-1-20(2-4-21)30(37)13-15-35(16-14-30)29(36)34-23-17-26(40-24-7-5-22(32)6-8-24)19-27(18-23)41-25-9-11-28(12-10-25)42(33,38)39/h1-12,17-19,37H,13-16H2,(H,34,36)(H2,33,38,39)
InChIKeyREIOAPOLQUKXJF-UHFFFAOYSA-N
XLogP6.34
TPSA131.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.53
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide (CID 90309190) is 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide is NS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(Br)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is REIOAPOLQUKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN3O6S/c31-21-3-1-20(2-4-21)30(37)13-15-35(16-14-30)29(36)34-23-17-26(40-24-7-5-22(32)6-8-24)19-27(18-23)41-25-9-11-28(12-10-25)42(33,38)39/h1-12,17-19,37H,13-16H2,(H,34,36)(H2,33,38,39).
What are the key properties of 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide?
4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 656.53 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)phenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 90309190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).