4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide

C28H32BrN3O4S — CID 87485640

IUPAC4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
SMILESO=C(NCCCCC1CCNCC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H32BrN3O4S/c29-24-11-13-26(14-12-24)36-32(25-7-2-1-3-8-25)37(34,35)27-15-9-23(10-16-27)28(33)31-19-5-4-6-22-17-20-30-21-18-22/h1-3,7-16,22,30H,4-6,17-21H2,(H,31,33)
InChIKeyOOQWVYGYJDKMQL-UHFFFAOYSA-N
MW586.55 g/mol
LogP5.54
Rot. Bonds11

About 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide

4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide (PubChem CID 87485640) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide.

Molecular Properties

Compound Name4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
PubChem CID87485640
Molecular FormulaC28H32BrN3O4S
Molecular Weight586.55 g/mol
Exact Mass585.13
IUPAC Name4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
SMILESO=C(NCCCCC1CCNCC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H32BrN3O4S/c29-24-11-13-26(14-12-24)36-32(25-7-2-1-3-8-25)37(34,35)27-15-9-23(10-16-27)28(33)31-19-5-4-6-22-17-20-30-21-18-22/h1-3,7-16,22,30H,4-6,17-21H2,(H,31,33)
InChIKeyOOQWVYGYJDKMQL-UHFFFAOYSA-N
XLogP5.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide
CID 87486307
N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride
CID 87471127
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
CID 87471293
4-[(4-bromophenoxy)-(3-fluorophenyl)sulfamoyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 87484441
5-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119234171
N-[2-[ethyl(methylamino)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide;hydrochloride
CID 87471937
4-[methyl(phenyl)sulfamoyl]-N-(4-phenylbutyl)benzamide
CID 18207252
tert-butyl 4-[[[5-amino-5-oxo-2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]pentanoyl]amino]methyl]piperidine-1-carboxylate
CID 87471954
N-[2-[ethyl(pyrrolidin-1-yl)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87473295
tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
CID 87471303

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide?
The IUPAC name of 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide (CID 87485640) is 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide.
What is the SMILES notation for 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide?
The canonical SMILES for 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide is O=C(NCCCCC1CCNCC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide?
The InChIKey is OOQWVYGYJDKMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c29-24-11-13-26(14-12-24)36-32(25-7-2-1-3-8-25)37(34,35)27-15-9-23(10-16-27)28(33)31-19-5-4-6-22-17-20-30-21-18-22/h1-3,7-16,22,30H,4-6,17-21H2,(H,31,33).
What are the key properties of 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide?
4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide has a molecular weight of 586.55 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide is sourced from PubChem (CID 87485640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).