4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide

C22H27BrN2O4S — CID 51132965

IUPAC4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
SMILESO=C(CCCOc1cccc(Br)c1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27BrN2O4S/c23-19-8-5-9-20(16-19)29-14-6-11-22(26)24-17-18-7-4-10-21(15-18)30(27,28)25-12-2-1-3-13-25/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H,24,26)
InChIKeyGYTKKFMJPRMDOS-UHFFFAOYSA-N
MW495.44 g/mol
LogP4.10
Rot. Bonds9

About 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide

4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide (PubChem CID 51132965) has the molecular formula C22H27BrN2O4S and a molecular weight of 495.44 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
PubChem CID51132965
Molecular FormulaC22H27BrN2O4S
Molecular Weight495.44 g/mol
Exact Mass494.09
IUPAC Name4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
SMILESO=C(CCCOc1cccc(Br)c1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C22H27BrN2O4S/c23-19-8-5-9-20(16-19)29-14-6-11-22(26)24-17-18-7-4-10-21(15-18)30(27,28)25-12-2-1-3-13-25/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H,24,26)
InChIKeyGYTKKFMJPRMDOS-UHFFFAOYSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 54.10
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

4-(3-bromophenoxy)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]butanamide
CID 17474569
5-methoxy-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]pentanamide
CID 60621896
4-amino-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 119312860
N-[(3-bromophenyl)methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55595326
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313
3-(3-chlorophenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 55797955
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
4-(3-bromophenoxy)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]butanamide
CID 55690199
3-(3-bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 26865839
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
N-[(3-bromophenyl)methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55596350

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
The IUPAC name of 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide (CID 51132965) is 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide.
What is the SMILES notation for 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
The canonical SMILES for 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide is O=C(CCCOc1cccc(Br)c1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
The InChIKey is GYTKKFMJPRMDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4S/c23-19-8-5-9-20(16-19)29-14-6-11-22(26)24-17-18-7-4-10-21(15-18)30(27,28)25-12-2-1-3-13-25/h4-5,7-10,15-16H,1-3,6,11-14,17H2,(H,24,26).
What are the key properties of 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide?
4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide has a molecular weight of 495.44 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide is sourced from PubChem (CID 51132965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).