N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide

C22H23BrN2O4S — CID 90576537

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H23BrN2O4S/c23-19-7-6-8-20(17-19)29-16-5-2-13-24-22(26)18-9-11-21(12-10-18)30(27,28)25-14-3-1-4-15-25/h6-12,17H,1,3-4,13-16H2,(H,24,26)
InChIKeyQTWMSPMZNQZILV-UHFFFAOYSA-N
MW491.41 g/mol
LogP3.44
Rot. Bonds6

About N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide

N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide (PubChem CID 90576537) has the molecular formula C22H23BrN2O4S and a molecular weight of 491.41 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
PubChem CID90576537
Molecular FormulaC22H23BrN2O4S
Molecular Weight491.41 g/mol
Exact Mass490.06
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H23BrN2O4S/c23-19-7-6-8-20(17-19)29-16-5-2-13-24-22(26)18-9-11-21(12-10-18)30(27,28)25-14-3-1-4-15-25/h6-12,17H,1,3-4,13-16H2,(H,24,26)
InChIKeyQTWMSPMZNQZILV-UHFFFAOYSA-N
XLogP3.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575908
N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90574502
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
N-[2-(3-bromophenoxy)ethyl]-4-(methylsulfamoyl)benzamide
CID 55976141
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682965
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692
N-[(3-bromophenyl)methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55595326
dimethyl-[2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]ethyl]azanium
CID 4992823
4-(3-bromophenoxy)-N-[(3-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 51132965
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
N-[2-(2-methoxyethylamino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24542872

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide (CID 90576537) is N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide is O=C(NCC#CCOc1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QTWMSPMZNQZILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4S/c23-19-7-6-8-20(17-19)29-16-5-2-13-24-22(26)18-9-11-21(12-10-18)30(27,28)25-14-3-1-4-15-25/h6-12,17H,1,3-4,13-16H2,(H,24,26).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide has a molecular weight of 491.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 90576537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).