3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide

C29H38N4O4S — CID 123206470

IUPAC3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)N(C)CCc2cccnc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C29H38N4O4S/c1-4-6-17-33(18-7-5-2)26-20-24(29(34)32(3)19-15-23-12-11-16-31-22-23)21-27(38(30,35)36)28(26)37-25-13-9-8-10-14-25/h8-14,16,20-22H,4-7,15,17-19H2,1-3H3,(H2,30,35,36)
InChIKeyVFAUGUWENVTKOR-UHFFFAOYSA-N
MW538.71 g/mol
LogP5.24
Rot. Bonds14

About 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide

3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide (PubChem CID 123206470) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
PubChem CID123206470
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)N(C)CCc2cccnc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C29H38N4O4S/c1-4-6-17-33(18-7-5-2)26-20-24(29(34)32(3)19-15-23-12-11-16-31-22-23)21-27(38(30,35)36)28(26)37-25-13-9-8-10-14-25/h8-14,16,20-22H,4-7,15,17-19H2,1-3H3,(H2,30,35,36)
InChIKeyVFAUGUWENVTKOR-UHFFFAOYSA-N
XLogP5.24
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
The IUPAC name of 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide (CID 123206470) is 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
The canonical SMILES for 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide is CCCCN(CCCC)c1cc(C(=O)N(C)CCc2cccnc2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
The InChIKey is VFAUGUWENVTKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-4-6-17-33(18-7-5-2)26-20-24(29(34)32(3)19-15-23-12-11-16-31-22-23)21-27(38(30,35)36)28(26)37-25-13-9-8-10-14-25/h8-14,16,20-22H,4-7,15,17-19H2,1-3H3,(H2,30,35,36).
What are the key properties of 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide has a molecular weight of 538.71 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 123206470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).