4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide

C30H35Cl2N5O5S — CID 87503231

IUPAC4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCN(C)CCCN1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N(Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35Cl2N5O5S/c1-34(2)15-6-16-35-17-19-36(20-18-35)29(38)22-33-30(39)23-9-12-26(13-10-23)43(40,41)37(25-7-4-3-5-8-25)42-28-14-11-24(31)21-27(28)32/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H,33,39)
InChIKeyKSEBZJBZNYUXTR-UHFFFAOYSA-N
MW648.61 g/mol
LogP4.01
Rot. Bonds12

About 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide

4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 87503231) has the molecular formula C30H35Cl2N5O5S and a molecular weight of 648.61 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID87503231
Molecular FormulaC30H35Cl2N5O5S
Molecular Weight648.61 g/mol
Exact Mass647.17
IUPAC Name4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCN(C)CCCN1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N(Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35Cl2N5O5S/c1-34(2)15-6-16-35-17-19-36(20-18-35)29(38)22-33-30(39)23-9-12-26(13-10-23)43(40,41)37(25-7-4-3-5-8-25)42-28-14-11-24(31)21-27(28)32/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H,33,39)
InChIKeyKSEBZJBZNYUXTR-UHFFFAOYSA-N
XLogP4.01
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-1-ylbutylamino)ethyl]benzamide
CID 87472007
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
tert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173087617
2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
CID 87471293
ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
CID 87471816
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 87486888
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 24986738
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 24986737
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 24987450
4-(dimethylsulfamoyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 112991821

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide (CID 87503231) is 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide is CN(C)CCCN1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N(Oc3ccc(Cl)cc3Cl)c3ccccc3)cc2)CC1.
What is the InChIKey of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is KSEBZJBZNYUXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O5S/c1-34(2)15-6-16-35-17-19-36(20-18-35)29(38)22-33-30(39)23-9-12-26(13-10-23)43(40,41)37(25-7-4-3-5-8-25)42-28-14-11-24(31)21-27(28)32/h3-5,7-14,21H,6,15-20,22H2,1-2H3,(H,33,39).
What are the key properties of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide?
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 648.61 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 87503231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).