6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide

C19H21BrN2O4S — CID 55771012

IUPAC6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1ccc(Oc2cccc(Br)c2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21BrN2O4S/c1-2-9-22(16-8-10-27(24,25)13-16)19(23)14-6-7-18(21-12-14)26-17-5-3-4-15(20)11-17/h3-7,11-12,16H,2,8-10,13H2,1H3
InChIKeyHIMZYEFDWOTTPS-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.68
Rot. Bonds6

About 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide

6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide (PubChem CID 55771012) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
PubChem CID55771012
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1ccc(Oc2cccc(Br)c2)nc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21BrN2O4S/c1-2-9-22(16-8-10-27(24,25)13-16)19(23)14-6-7-18(21-12-14)26-17-5-3-4-15(20)11-17/h3-7,11-12,16H,2,8-10,13H2,1H3
InChIKeyHIMZYEFDWOTTPS-UHFFFAOYSA-N
XLogP3.68
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide with MolForge

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-propoxybenzamide
CID 41003753
5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 78789197
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(6-phenoxy-3-pyridinyl)urea
CID 97454774
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
4-[(4-tert-butylphenoxy)methyl]-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 112792192
6-(3-bromophenoxy)-N-[2-(cyclohexanecarbonylamino)ethyl]pyridine-3-carboxamide
CID 55806412
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
The IUPAC name of 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide (CID 55771012) is 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide.
What is the SMILES notation for 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
The canonical SMILES for 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide is CCCN(C(=O)c1ccc(Oc2cccc(Br)c2)nc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
The InChIKey is HIMZYEFDWOTTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-2-9-22(16-8-10-27(24,25)13-16)19(23)14-6-7-18(21-12-14)26-17-5-3-4-15(20)11-17/h3-7,11-12,16H,2,8-10,13H2,1H3.
What are the key properties of 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide has a molecular weight of 453.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 55771012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).