4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride

C30H35Cl3N4O5S — CID 87471136

IUPAC4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
SMILESCl.O=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1)NCCCCC1CCNCC1
InChIInChI=1S/C30H34Cl2N4O5S.ClH/c31-24-11-14-28(27(32)20-24)41-36(25-7-2-1-3-8-25)42(39,40)26-12-9-23(10-13-26)30(38)35-21-29(37)34-17-5-4-6-22-15-18-33-19-16-22;/h1-3,7-14,20,22,33H,4-6,15-19,21H2,(H,34,37)(H,35,38);1H
InChIKeyOCIFYXMZNRJONS-UHFFFAOYSA-N
MW670.06 g/mol
LogP5.62
Rot. Bonds13

About 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride

4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride (PubChem CID 87471136) has the molecular formula C30H35Cl3N4O5S and a molecular weight of 670.06 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
PubChem CID87471136
Molecular FormulaC30H35Cl3N4O5S
Molecular Weight670.06 g/mol
Exact Mass668.14
IUPAC Name4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
SMILESCl.O=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1)NCCCCC1CCNCC1
InChIInChI=1S/C30H34Cl2N4O5S.ClH/c31-24-11-14-28(27(32)20-24)41-36(25-7-2-1-3-8-25)42(39,40)26-12-9-23(10-13-26)30(38)35-21-29(37)34-17-5-4-6-22-15-18-33-19-16-22;/h1-3,7-14,20,22,33H,4-6,15-19,21H2,(H,34,37)(H,35,38);1H
InChIKeyOCIFYXMZNRJONS-UHFFFAOYSA-N
XLogP5.62
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.06
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-1-ylbutylamino)ethyl]benzamide
CID 87472007
4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
CID 87485640
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
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 87503231
ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
CID 87471816
tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 87486888
4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide
CID 91335992
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-oxo-5-piperidin-4-ylpentyl)benzamide
CID 142791325
2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
CID 71251632

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride (CID 87471136) is 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride is Cl.O=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1)NCCCCC1CCNCC1.
What is the InChIKey of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride?
The InChIKey is OCIFYXMZNRJONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O5S.ClH/c31-24-11-14-28(27(32)20-24)41-36(25-7-2-1-3-8-25)42(39,40)26-12-9-23(10-13-26)30(38)35-21-29(37)34-17-5-4-6-22-15-18-33-19-16-22;/h1-3,7-14,20,22,33H,4-6,15-19,21H2,(H,34,37)(H,35,38);1H.
What are the key properties of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride?
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride has a molecular weight of 670.06 g/mol, XLogP of 5.62, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 87471136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).