3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

C24H31BrN2O4S — CID 4959480

IUPAC3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C24H31BrN2O4S/c1-2-3-4-8-17-31-23-14-9-19(18-22(23)25)24(28)26-20-10-12-21(13-11-20)32(29,30)27-15-6-5-7-16-27/h9-14,18H,2-8,15-17H2,1H3,(H,26,28)
InChIKeyCFDUNCBWUDZYEY-UHFFFAOYSA-N
MW523.49 g/mol
LogP5.84
Rot. Bonds10

About 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (PubChem CID 4959480) has the molecular formula C24H31BrN2O4S and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
PubChem CID4959480
Molecular FormulaC24H31BrN2O4S
Molecular Weight523.49 g/mol
Exact Mass522.12
IUPAC Name3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESCCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br
InChIInChI=1S/C24H31BrN2O4S/c1-2-3-4-8-17-31-23-14-9-19(18-22(23)25)24(28)26-20-10-12-21(13-11-20)32(29,30)27-15-6-5-7-16-27/h9-14,18H,2-8,15-17H2,1H3,(H,26,28)
InChIKeyCFDUNCBWUDZYEY-UHFFFAOYSA-N
XLogP5.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-hexoxy-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959765
3-bromo-4-hexoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 4959772
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
3-bromo-4-butoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 4955793
3-bromo-N-(4-morpholin-4-ylsulfonylphenyl)-4-propoxybenzamide
CID 17342731
3,5-dichloro-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 18848899
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339653
N-(4-piperidin-1-ylsulfonylphenyl)-4-propoxybenzamide
CID 4938402
3-bromo-5-ethoxy-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2576501

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (CID 4959480) is 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is CCCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is CFDUNCBWUDZYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O4S/c1-2-3-4-8-17-31-23-14-9-19(18-22(23)25)24(28)26-20-10-12-21(13-11-20)32(29,30)27-15-6-5-7-16-27/h9-14,18H,2-8,15-17H2,1H3,(H,26,28).
What are the key properties of 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 523.49 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hexoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 4959480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).