2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid

C30H32Cl2N4O7S — CID 71251632

IUPAC2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCCC1CCNCC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C30H32Cl2N4O7S/c31-22-7-10-26(24(32)17-22)43-27-4-2-1-3-25(27)35-44(41,42)23-8-5-21(6-9-23)30(40)36(19-29(38)39)18-28(37)34-16-13-20-11-14-33-15-12-20/h1-10,17,20,33,35H,11-16,18-19H2,(H,34,37)(H,38,39)
InChIKeyWNKRAVOVMUOQGH-UHFFFAOYSA-N
MW663.58 g/mol
LogP4.62
Rot. Bonds13

About 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid

2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid (PubChem CID 71251632) has the molecular formula C30H32Cl2N4O7S and a molecular weight of 663.58 g/mol. Its IUPAC name is 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
PubChem CID71251632
Molecular FormulaC30H32Cl2N4O7S
Molecular Weight663.58 g/mol
Exact Mass662.14
IUPAC Name2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)NCCC1CCNCC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C30H32Cl2N4O7S/c31-22-7-10-26(24(32)17-22)43-27-4-2-1-3-25(27)35-44(41,42)23-8-5-21(6-9-23)30(40)36(19-29(38)39)18-28(37)34-16-13-20-11-14-33-15-12-20/h1-10,17,20,33,35H,11-16,18-19H2,(H,34,37)(H,38,39)
InChIKeyWNKRAVOVMUOQGH-UHFFFAOYSA-N
XLogP4.62
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.58
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid with MolForge

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Related Compounds

4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-oxo-5-piperidin-4-ylpentyl)benzamide
CID 142791325
CID 87619783
CID 87619783
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 24987450
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
CID 24987823
4-[[2-(4-bromo-2-chlorophenoxy)phenyl]sulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide;hydrochloride
CID 24900040
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-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68531485
N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide
CID 24900842
N-[2-(2,4-dichlorophenyl)ethyl]-3-piperidin-4-ylpropanamide
CID 62211031
N-[(2S)-6-amino-1-oxo-1-(piperidin-4-ylmethylamino)hexan-2-yl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 87472420

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid (CID 71251632) is 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid is O=C(O)CN(CC(=O)NCCC1CCNCC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid?
The InChIKey is WNKRAVOVMUOQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O7S/c31-22-7-10-26(24(32)17-22)43-27-4-2-1-3-25(27)35-44(41,42)23-8-5-21(6-9-23)30(40)36(19-29(38)39)18-28(37)34-16-13-20-11-14-33-15-12-20/h1-10,17,20,33,35H,11-16,18-19H2,(H,34,37)(H,38,39).
What are the key properties of 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid?
2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid has a molecular weight of 663.58 g/mol, XLogP of 4.62, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 71251632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).