2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide

C22H30BrN3O3S — CID 32795071

IUPAC2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Br)c1ccccc1
InChIInChI=1S/C22H30BrN3O3S/c1-5-26(17-10-7-6-8-11-17)15-9-14-24-21(27)19-16-18(12-13-20(19)23)30(28,29)25-22(2,3)4/h6-8,10-13,16,25H,5,9,14-15H2,1-4H3,(H,24,27)
InChIKeyHZSYZPVMXAGZCJ-UHFFFAOYSA-N
MW496.47 g/mol
LogP4.17
Rot. Bonds9

About 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide

2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide (PubChem CID 32795071) has the molecular formula C22H30BrN3O3S and a molecular weight of 496.47 g/mol. Its IUPAC name is 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide
PubChem CID32795071
Molecular FormulaC22H30BrN3O3S
Molecular Weight496.47 g/mol
Exact Mass495.12
IUPAC Name2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide
SMILESCCN(CCCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Br)c1ccccc1
InChIInChI=1S/C22H30BrN3O3S/c1-5-26(17-10-7-6-8-11-17)15-9-14-24-21(27)19-16-18(12-13-20(19)23)30(28,29)25-22(2,3)4/h6-8,10-13,16,25H,5,9,14-15H2,1-4H3,(H,24,27)
InChIKeyHZSYZPVMXAGZCJ-UHFFFAOYSA-N
XLogP4.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(tert-butylsulfamoyl)-N-(3-ethoxypropyl)benzamide
CID 32886231
2-bromo-N-[3-(N-methylanilino)propyl]-5-sulfamoylbenzamide
CID 25336077
2-bromo-5-(tert-butylsulfamoyl)-N-prop-2-ynylbenzamide
CID 32693294
5-(tert-butylsulfamoyl)-N,2-dimethyl-N-phenylbenzamide
CID 34491151
2-bromo-5-(tert-butylsulfamoyl)-N-[(2R)-pentan-2-yl]benzamide
CID 32537367
3-(N-ethylanilino)propylurea
CID 112708177
2-bromo-5-(cyclopropylsulfamoyl)-N-[2-(N-methylanilino)ethyl]benzamide
CID 25396976
3-(diethylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide
CID 27897925
5-(tert-butylsulfamoyl)-N-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methylbenzamide
CID 55743450
2-bromo-N-[2-(N-ethyl-2-methylanilino)ethyl]-5-(2-methoxyethylsulfamoyl)benzamide
CID 55725310
2-bromo-5-(tert-butylsulfamoyl)-N-pyridin-4-ylbenzamide
CID 32896855
5-(diethylsulfamoyl)-2-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 26177992

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide?
The IUPAC name of 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide (CID 32795071) is 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide.
What is the SMILES notation for 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide?
The canonical SMILES for 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide is CCN(CCCNC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Br)c1ccccc1.
What is the InChIKey of 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide?
The InChIKey is HZSYZPVMXAGZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O3S/c1-5-26(17-10-7-6-8-11-17)15-9-14-24-21(27)19-16-18(12-13-20(19)23)30(28,29)25-22(2,3)4/h6-8,10-13,16,25H,5,9,14-15H2,1-4H3,(H,24,27).
What are the key properties of 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide?
2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide has a molecular weight of 496.47 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(tert-butylsulfamoyl)-N-[3-(N-ethylanilino)propyl]benzamide is sourced from PubChem (CID 32795071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).