3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide

C27H34N4O3S — CID 159031511

IUPAC3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide
SMILESCCN(CC)CCCNS(=O)(=O)c1cccc(Cc2cccc(C(=O)N(C)c3ccncc3)c2)c1
InChIInChI=1S/C27H34N4O3S/c1-4-31(5-2)18-8-15-29-35(33,34)26-12-7-10-23(21-26)19-22-9-6-11-24(20-22)27(32)30(3)25-13-16-28-17-14-25/h6-7,9-14,16-17,20-21,29H,4-5,8,15,18-19H2,1-3H3
InChIKeyJUYGHPLYGRSORJ-UHFFFAOYSA-N
MW494.66 g/mol
LogP3.96
Rot. Bonds12

About 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide

3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide (PubChem CID 159031511) has the molecular formula C27H34N4O3S and a molecular weight of 494.66 g/mol. Its IUPAC name is 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide
PubChem CID159031511
Molecular FormulaC27H34N4O3S
Molecular Weight494.66 g/mol
Exact Mass494.24
IUPAC Name3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide
SMILESCCN(CC)CCCNS(=O)(=O)c1cccc(Cc2cccc(C(=O)N(C)c3ccncc3)c2)c1
InChIInChI=1S/C27H34N4O3S/c1-4-31(5-2)18-8-15-29-35(33,34)26-12-7-10-23(21-26)19-22-9-6-11-24(20-22)27(32)30(3)25-13-16-28-17-14-25/h6-7,9-14,16-17,20-21,29H,4-5,8,15,18-19H2,1-3H3
InChIKeyJUYGHPLYGRSORJ-UHFFFAOYSA-N
XLogP3.96
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide?
The IUPAC name of 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide (CID 159031511) is 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide?
The canonical SMILES for 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide is CCN(CC)CCCNS(=O)(=O)c1cccc(Cc2cccc(C(=O)N(C)c3ccncc3)c2)c1.
What is the InChIKey of 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide?
The InChIKey is JUYGHPLYGRSORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S/c1-4-31(5-2)18-8-15-29-35(33,34)26-12-7-10-23(21-26)19-22-9-6-11-24(20-22)27(32)30(3)25-13-16-28-17-14-25/h6-7,9-14,16-17,20-21,29H,4-5,8,15,18-19H2,1-3H3.
What are the key properties of 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide?
3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide has a molecular weight of 494.66 g/mol, XLogP of 3.96, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(diethylamino)propylsulfamoyl]phenyl]methyl]-N-methyl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 159031511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).