2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate

C27H38N4O5S — CID 167787178

IUPAC2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCCCN3CCCC3)cc2)c1
InChIInChI=1S/C27H38N4O5S/c1-3-30(4-2)19-20-36-27(33)23-9-7-10-24(21-23)29-26(32)22-11-13-25(14-12-22)37(34,35)28-15-8-18-31-16-5-6-17-31/h7,9-14,21,28H,3-6,8,15-20H2,1-2H3,(H,29,32)
InChIKeyPAVBTZRDUIKYKV-UHFFFAOYSA-N
MW530.69 g/mol
LogP3.20
Rot. Bonds14

About 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate

2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate (PubChem CID 167787178) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate
PubChem CID167787178
Molecular FormulaC27H38N4O5S
Molecular Weight530.69 g/mol
Exact Mass530.26
IUPAC Name2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCCCN3CCCC3)cc2)c1
InChIInChI=1S/C27H38N4O5S/c1-3-30(4-2)19-20-36-27(33)23-9-7-10-24(21-23)29-26(32)22-11-13-25(14-12-22)37(34,35)28-15-8-18-31-16-5-6-17-31/h7,9-14,21,28H,3-6,8,15-20H2,1-2H3,(H,29,32)
InChIKeyPAVBTZRDUIKYKV-UHFFFAOYSA-N
XLogP3.20
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate with MolForge

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Related Compounds

3-benzamido-N-[4-(3-methoxypropylsulfamoyl)phenyl]benzamide
CID 3331259
4-[3-(dimethylamino)propylsulfamoyl]-N-(3-methoxyphenyl)benzamide
CID 109060325
4-(butylsulfamoyl)-N-(3-chlorophenyl)benzamide
CID 109058758
N-(3-methoxyphenyl)-4-(pentylsulfamoyl)benzamide
CID 109061401
3-[[3-(3-piperidin-1-ylpropylsulfamoyl)phenyl]methyl]-N-pyridin-4-ylbenzamide
CID 157315283
4-(2-methoxyethylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 35437620
methyl 3-[[4-(diethylsulfamoyl)benzoyl]amino]benzoate
CID 2676516
N-[3-(diethylaminomethyl)phenyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43073846
methyl 3-[[3-(propylsulfamoyl)benzoyl]amino]benzoate
CID 109061963
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
N-(3-acetylphenyl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 34833159

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate (CID 167787178) is 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate is CCN(CC)CCOC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NCCCN3CCCC3)cc2)c1.
What is the InChIKey of 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate?
The InChIKey is PAVBTZRDUIKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-3-30(4-2)19-20-36-27(33)23-9-7-10-24(21-23)29-26(32)22-11-13-25(14-12-22)37(34,35)28-15-8-18-31-16-5-6-17-31/h7,9-14,21,28H,3-6,8,15-20H2,1-2H3,(H,29,32).
What are the key properties of 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate?
2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate has a molecular weight of 530.69 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-[[4-(3-pyrrolidin-1-ylpropylsulfamoyl)benzoyl]amino]benzoate is sourced from PubChem (CID 167787178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).