2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide

C22H20BrN3O3S — CID 55330536

IUPAC2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(Br)cc2)c1
InChIInChI=1S/C22H20BrN3O3S/c1-26(14-20(27)25-16-5-3-6-17(13-16)29-2)22(28)19-7-4-12-24-21(19)30-18-10-8-15(23)9-11-18/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyCJBPWPDYFBCPFR-UHFFFAOYSA-N
MW486.39 g/mol
LogP4.71
Rot. Bonds7

About 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide

2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide (PubChem CID 55330536) has the molecular formula C22H20BrN3O3S and a molecular weight of 486.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
PubChem CID55330536
Molecular FormulaC22H20BrN3O3S
Molecular Weight486.39 g/mol
Exact Mass485.04
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(Br)cc2)c1
InChIInChI=1S/C22H20BrN3O3S/c1-26(14-20(27)25-16-5-3-6-17(13-16)29-2)22(28)19-7-4-12-24-21(19)30-18-10-8-15(23)9-11-18/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyCJBPWPDYFBCPFR-UHFFFAOYSA-N
XLogP4.71
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-anilino-2-oxoethyl)-2-(3-bromophenoxy)-N-methylpyridine-3-carboxamide
CID 46473407
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-2-(2-phenylethyl)benzamide
CID 24818015
methyl N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylcarbamate
CID 47129052
2-[2-(4-bromophenoxy)ethyl-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9288795
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 24658003
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethylsulfanyl)benzamide
CID 9091999
methyl 4-[[2-(3-methoxyanilino)-2-oxoethyl]-methylcarbamoyl]benzoate
CID 9418842
N-(2-anilino-2-oxoethyl)-2-bromo-N-methylpyridine-3-carboxamide
CID 103752364
2-(4-bromophenyl)-N-(3-methoxyphenyl)acetamide
CID 2205638
N-[2-(3-ethynylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-N-methylpyridine-3-carboxamide
CID 55993864
2-[[2-(4-ethoxyphenyl)sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 9429102
N-(3-methoxyphenyl)-2-[[2-(3-methoxyphenyl)sulfanylacetyl]-methylamino]acetamide
CID 35041592

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide (CID 55330536) is 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide is COc1cccc(NC(=O)CN(C)C(=O)c2cccnc2Sc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
The InChIKey is CJBPWPDYFBCPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3S/c1-26(14-20(27)25-16-5-3-6-17(13-16)29-2)22(28)19-7-4-12-24-21(19)30-18-10-8-15(23)9-11-18/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide?
2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide has a molecular weight of 486.39 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 55330536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).