4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide

C21H26Cl2N4O4S — CID 69181137

IUPAC4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide
SMILESCNC(=O)NCCCCNC(=O)c1ccc(NS(=O)(=O)CCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C21H26Cl2N4O4S/c1-24-21(29)26-13-3-2-12-25-20(28)16-7-9-17(10-8-16)27-32(30,31)14-11-15-5-4-6-18(22)19(15)23/h4-10,27H,2-3,11-14H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyOMQOHELBDFKBEN-UHFFFAOYSA-N
MW501.44 g/mol
LogP3.42
Rot. Bonds11

About 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide

4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide (PubChem CID 69181137) has the molecular formula C21H26Cl2N4O4S and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide.

Molecular Properties

Compound Name4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide
PubChem CID69181137
Molecular FormulaC21H26Cl2N4O4S
Molecular Weight501.44 g/mol
Exact Mass500.11
IUPAC Name4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide
SMILESCNC(=O)NCCCCNC(=O)c1ccc(NS(=O)(=O)CCc2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C21H26Cl2N4O4S/c1-24-21(29)26-13-3-2-12-25-20(28)16-7-9-17(10-8-16)27-32(30,31)14-11-15-5-4-6-18(22)19(15)23/h4-10,27H,2-3,11-14H2,1H3,(H,25,28)(H2,24,26,29)
InChIKeyOMQOHELBDFKBEN-UHFFFAOYSA-N
XLogP3.42
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]benzamide
CID 69184891
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[(2R)-2-hydroxy-2-phenylethyl]benzamide
CID 69182395
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 69185833
N-[3-(methylamino)propyl]-4-(propylsulfonylamino)benzamide;hydrochloride
CID 119431070
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183544
methyl 4-[[2-(2,3-dichlorophenyl)ethylsulfonylamino]methyl]benzoate
CID 69182504
N-[2-[(2,3-dichlorophenyl)carbamoylamino]ethyl]benzamide
CID 47032142
1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
CID 69183545
4-[4-[2-(2,3-dichlorophenyl)ethylcarbamoyl]phenoxy]benzamide
CID 56548908
N-[2-(methylcarbamoylamino)ethyl]benzamide
CID 47152136
1-[2-(2,3-dichlorophenyl)ethyl]-3-[4-[[4-(2-hydroxyethyl)phenyl]sulfamoyl]phenyl]urea
CID 130453827
N-[2-(2,3-dichlorophenyl)ethyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 55866596

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide?
The IUPAC name of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide (CID 69181137) is 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide.
What is the SMILES notation for 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide?
The canonical SMILES for 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide is CNC(=O)NCCCCNC(=O)c1ccc(NS(=O)(=O)CCc2cccc(Cl)c2Cl)cc1.
What is the InChIKey of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide?
The InChIKey is OMQOHELBDFKBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O4S/c1-24-21(29)26-13-3-2-12-25-20(28)16-7-9-17(10-8-16)27-32(30,31)14-11-15-5-4-6-18(22)19(15)23/h4-10,27H,2-3,11-14H2,1H3,(H,25,28)(H2,24,26,29).
What are the key properties of 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide?
4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide has a molecular weight of 501.44 g/mol, XLogP of 3.42, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-N-[4-(methylcarbamoylamino)butyl]benzamide is sourced from PubChem (CID 69181137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).