4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

C25H25BrCl2N4O5S — CID 87504158

IUPAC4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC(=O)N1CCNCC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C25H24BrClN4O5S.ClH/c26-19-8-11-23(22(27)16-19)36-31(20-4-2-1-3-5-20)37(34,35)21-9-6-18(7-10-21)25(33)29-17-24(32)30-14-12-28-13-15-30;/h1-11,16,28H,12-15,17H2,(H,29,33);1H
InChIKeyVGNWYMVRTPXDCI-UHFFFAOYSA-N
MW644.38 g/mol
LogP3.88
Rot. Bonds8

About 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride

4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (PubChem CID 87504158) has the molecular formula C25H25BrCl2N4O5S and a molecular weight of 644.38 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
PubChem CID87504158
Molecular FormulaC25H25BrCl2N4O5S
Molecular Weight644.38 g/mol
Exact Mass642.01
IUPAC Name4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCC(=O)N1CCNCC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C25H24BrClN4O5S.ClH/c26-19-8-11-23(22(27)16-19)36-31(20-4-2-1-3-5-20)37(34,35)21-9-6-18(7-10-21)25(33)29-17-24(32)30-14-12-28-13-15-30;/h1-11,16,28H,12-15,17H2,(H,29,33);1H
InChIKeyVGNWYMVRTPXDCI-UHFFFAOYSA-N
XLogP3.88
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
CID 87471293
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 87503231
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
CID 87471816
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 24987450
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide
CID 87472007
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
CID 24987823
N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride
CID 87471127
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
3-bromo-4-chloro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 107990145
3-chloro-4-iodo-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 103805894
4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
CID 87485640

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride (CID 87504158) is 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is Cl.O=C(NCC(=O)N1CCNCC1)c1ccc(S(=O)(=O)N(Oc2ccc(Br)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is VGNWYMVRTPXDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O5S.ClH/c26-19-8-11-23(22(27)16-19)36-31(20-4-2-1-3-5-20)37(34,35)21-9-6-18(7-10-21)25(33)29-17-24(32)30-14-12-28-13-15-30;/h1-11,16,28H,12-15,17H2,(H,29,33);1H.
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride?
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 644.38 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 87504158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).