3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide

C18H27BrN2O5S — CID 55658110

IUPAC3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCS(=O)(=O)N2CC(C)OC(C)C2)cc1Br
InChIInChI=1S/C18H27BrN2O5S/c1-13-11-21(12-14(2)26-13)27(23,24)9-8-20-18(22)7-5-15-4-6-17(25-3)16(19)10-15/h4,6,10,13-14H,5,7-9,11-12H2,1-3H3,(H,20,22)
InChIKeyNEGMKUZWONPTSJ-UHFFFAOYSA-N
MW463.39 g/mol
LogP1.95
Rot. Bonds8

About 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide

3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide (PubChem CID 55658110) has the molecular formula C18H27BrN2O5S and a molecular weight of 463.39 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide
PubChem CID55658110
Molecular FormulaC18H27BrN2O5S
Molecular Weight463.39 g/mol
Exact Mass462.08
IUPAC Name3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide
SMILESCOc1ccc(CCC(=O)NCCS(=O)(=O)N2CC(C)OC(C)C2)cc1Br
InChIInChI=1S/C18H27BrN2O5S/c1-13-11-21(12-14(2)26-13)27(23,24)9-8-20-18(22)7-5-15-4-6-17(25-3)16(19)10-15/h4,6,10,13-14H,5,7-9,11-12H2,1-3H3,(H,20,22)
InChIKeyNEGMKUZWONPTSJ-UHFFFAOYSA-N
XLogP1.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-[4-(3-oxobutyl)phenoxy]acetamide
CID 55840923
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-fluorophenyl)propanamide
CID 46433864
(2S)-4-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107834076
3-(3-bromo-4-methoxyphenyl)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861986
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 47029158
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 55763452
3-(3-bromo-4-methoxyphenyl)-N-methoxypropanamide
CID 38013362
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 51947693
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 55674528
3-(3-bromo-4-methoxyphenyl)-N-(4-methylcyclohexyl)propanamide
CID 46567913
N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 39113661

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide (CID 55658110) is 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide is COc1ccc(CCC(=O)NCCS(=O)(=O)N2CC(C)OC(C)C2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide?
The InChIKey is NEGMKUZWONPTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O5S/c1-13-11-21(12-14(2)26-13)27(23,24)9-8-20-18(22)7-5-15-4-6-17(25-3)16(19)10-15/h4,6,10,13-14H,5,7-9,11-12H2,1-3H3,(H,20,22).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide?
3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide has a molecular weight of 463.39 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]propanamide is sourced from PubChem (CID 55658110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).