N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide

C21H19BrN2O4S — CID 60613046

IUPACN-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C21H19BrN2O4S/c1-2-12-29(26,27)19-9-4-3-8-18(19)21(25)24-16-10-11-20(23-14-16)28-17-7-5-6-15(22)13-17/h3-11,13-14H,2,12H2,1H3,(H,24,25)
InChIKeyIRSQSGOHIJICCN-UHFFFAOYSA-N
MW475.36 g/mol
LogP5.07
Rot. Bonds7

About N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide

N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide (PubChem CID 60613046) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide.

Molecular Properties

Compound NameN-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide
PubChem CID60613046
Molecular FormulaC21H19BrN2O4S
Molecular Weight475.36 g/mol
Exact Mass474.02
IUPAC NameN-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide
SMILESCCCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Oc2cccc(Br)c2)nc1
InChIInChI=1S/C21H19BrN2O4S/c1-2-12-29(26,27)19-9-4-3-8-18(19)21(25)24-16-10-11-20(23-14-16)28-17-7-5-6-15(22)13-17/h3-11,13-14H,2,12H2,1H3,(H,24,25)
InChIKeyIRSQSGOHIJICCN-UHFFFAOYSA-N
XLogP5.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[6-(3-methylphenoxy)-3-pyridinyl]benzamide
CID 42878441
N-(4-acetamidophenyl)-2-propylsulfonylbenzamide
CID 17224883
3-amino-N-[6-(3-bromophenoxy)-3-pyridinyl]-2-methylbutanamide
CID 120503580
6-(3-bromophenoxy)-N-(2-ethoxyphenyl)pyridine-3-carboxamide
CID 55699313
2-propylsulfonyl-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 55678185
1-[6-(3-bromophenoxy)-3-pyridinyl]-3-(pyridin-3-ylmethyl)urea
CID 52836877
propyl 4-[(2-propylsulfonylbenzoyl)amino]benzoate
CID 17224802
N-[6-(3-bromophenoxy)-3-pyridinyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 71879575
6-(3-bromophenoxy)-N'-(2-chlorobenzoyl)pyridine-3-carbohydrazide
CID 55706653
1-[6-(3-bromophenoxy)-3-pyridinyl]-3-[1-(2-hydroxyethyl)pyrazol-4-yl]urea
CID 56556792
2-(ethylamino)-N-(6-methoxy-3-pyridinyl)benzamide
CID 62165993
N-[4-(propylsulfamoyl)phenyl]-2-propylsulfonylbenzamide
CID 17225015

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide?
The IUPAC name of N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide (CID 60613046) is N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide.
What is the SMILES notation for N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide?
The canonical SMILES for N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide is CCCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Oc2cccc(Br)c2)nc1.
What is the InChIKey of N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide?
The InChIKey is IRSQSGOHIJICCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c1-2-12-29(26,27)19-9-4-3-8-18(19)21(25)24-16-10-11-20(23-14-16)28-17-7-5-6-15(22)13-17/h3-11,13-14H,2,12H2,1H3,(H,24,25).
What are the key properties of N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide?
N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide has a molecular weight of 475.36 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-bromophenoxy)-3-pyridinyl]-2-propylsulfonylbenzamide is sourced from PubChem (CID 60613046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).