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

C28H36N4O4S — CID 90988080

IUPAC3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)NCCc2cccnc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C28H36N4O4S/c1-3-5-17-32(18-6-4-2)25-19-23(28(33)31-16-14-22-11-10-15-30-21-22)20-26(37(29,34)35)27(25)36-24-12-8-7-9-13-24/h7-13,15,19-21H,3-6,14,16-18H2,1-2H3,(H,31,33)(H2,29,34,35)
InChIKeyNHCYTRVEBXGMSC-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.90
Rot. Bonds14

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

3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide (PubChem CID 90988080) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
PubChem CID90988080
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Name3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
SMILESCCCCN(CCCC)c1cc(C(=O)NCCc2cccnc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C28H36N4O4S/c1-3-5-17-32(18-6-4-2)25-19-23(28(33)31-16-14-22-11-10-15-30-21-22)20-26(37(29,34)35)27(25)36-24-12-8-7-9-13-24/h7-13,15,19-21H,3-6,14,16-18H2,1-2H3,(H,31,33)(H2,29,34,35)
InChIKeyNHCYTRVEBXGMSC-UHFFFAOYSA-N
XLogP4.90
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(dibutylamino)-N-methyl-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide
CID 123206470
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-2-ylethyl)-5-sulfamoylbenzamide
CID 129252570
N-(cycloheptylmethyl)-3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzamide
CID 58033638
3-(dibutylamino)-N-methyl-4-phenoxy-N-propyl-5-sulfamoylbenzamide
CID 58033530
3-(dibutylamino)-4-phenoxy-N-(piperidin-3-ylmethyl)-5-sulfamoylbenzamide
CID 91049156
3-(acetylsulfamoyl)-N-benzyl-5-(dibutylamino)-4-phenoxybenzamide
CID 123481443
propanoyloxymethyl 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033689
[2-(dimethylamino)-2-oxoethyl] 3-(dibutylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 58033513
3-[bis(1,1-dideuteriobutyl)amino]-4-phenoxy-5-sulfamoylbenzoic acid
CID 71618345
3-(dibutylamino)-5-methylsulfonyl-4-phenoxybenzoic acid
CID 58033539
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
3-(dibutylamino)-5-(dipropylsulfamoyl)-4-phenoxybenzoic acid
CID 58033514

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
The IUPAC name of 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide (CID 90988080) is 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
The canonical SMILES for 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide is CCCCN(CCCC)c1cc(C(=O)NCCc2cccnc2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
The InChIKey is NHCYTRVEBXGMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-3-5-17-32(18-6-4-2)25-19-23(28(33)31-16-14-22-11-10-15-30-21-22)20-26(37(29,34)35)27(25)36-24-12-8-7-9-13-24/h7-13,15,19-21H,3-6,14,16-18H2,1-2H3,(H,31,33)(H2,29,34,35).
What are the key properties of 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide?
3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide has a molecular weight of 524.69 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-phenoxy-N-(2-pyridin-3-ylethyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 90988080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).