4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide

C28H30Cl2N4O6S — CID 24900968

IUPAC4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)NCCCN1CCOCC1
InChIInChI=1S/C28H30Cl2N4O6S/c29-21-8-11-25(23(30)18-21)40-26-5-2-1-4-24(26)33-41(37,38)22-9-6-20(7-10-22)28(36)32-19-27(35)31-12-3-13-34-14-16-39-17-15-34/h1-2,4-11,18,33H,3,12-17,19H2,(H,31,35)(H,32,36)
InChIKeyJUBMHNSYAJYJFG-UHFFFAOYSA-N
MW621.54 g/mol
LogP4.15
Rot. Bonds12

About 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide

4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide (PubChem CID 24900968) has the molecular formula C28H30Cl2N4O6S and a molecular weight of 621.54 g/mol. Its IUPAC name is 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
PubChem CID24900968
Molecular FormulaC28H30Cl2N4O6S
Molecular Weight621.54 g/mol
Exact Mass620.13
IUPAC Name4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)NCCCN1CCOCC1
InChIInChI=1S/C28H30Cl2N4O6S/c29-21-8-11-25(23(30)18-21)40-26-5-2-1-4-24(26)33-41(37,38)22-9-6-20(7-10-22)28(36)32-19-27(35)31-12-3-13-34-14-16-39-17-15-34/h1-2,4-11,18,33H,3,12-17,19H2,(H,31,35)(H,32,36)
InChIKeyJUBMHNSYAJYJFG-UHFFFAOYSA-N
XLogP4.15
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide (CID 24900968) is 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide is O=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1)NCCCN1CCOCC1.
What is the InChIKey of 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide?
The InChIKey is JUBMHNSYAJYJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N4O6S/c29-21-8-11-25(23(30)18-21)40-26-5-2-1-4-24(26)33-41(37,38)22-9-6-20(7-10-22)28(36)32-19-27(35)31-12-3-13-34-14-16-39-17-15-34/h1-2,4-11,18,33H,3,12-17,19H2,(H,31,35)(H,32,36).
What are the key properties of 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide?
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide has a molecular weight of 621.54 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 24900968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).