N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide

C19H22BrN3O5S2 — CID 24979500

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C19H22BrN3O5S2/c1-13-10-14(20)2-4-16(13)22-18(25)12-21-17(24)11-15-3-5-19(29-15)30(26,27)23-6-8-28-9-7-23/h2-5,10H,6-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeySYKNNJONKUZARO-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.14
Rot. Bonds7

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide (PubChem CID 24979500) has the molecular formula C19H22BrN3O5S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
PubChem CID24979500
Molecular FormulaC19H22BrN3O5S2
Molecular Weight516.44 g/mol
Exact Mass515.02
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C19H22BrN3O5S2/c1-13-10-14(20)2-4-16(13)22-18(25)12-21-17(24)11-15-3-5-19(29-15)30(26,27)23-6-8-28-9-7-23/h2-5,10H,6-9,11-12H2,1H3,(H,21,24)(H,22,25)
InChIKeySYKNNJONKUZARO-UHFFFAOYSA-N
XLogP2.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-(4-methylphenyl)-4-(4-morpholinylsulfonyl)-2-thiophenecarboxamide
CID 992214
N-(2-bromophenyl)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 2414996
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24687499
N-(4-bromo-2-methylphenyl)-2-phenyl-2-(thiophen-2-ylsulfonylamino)acetamide
CID 15988676
N-(4-Bromo-2-methylphenyl)-2-(5-bromothiophene-2-sulfonamido)-3-phenylpropanamide
CID 15989721
N-[2-(2-bromoanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24983172
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(5-morpholinosulfonyl-2-thienyl)acetamide
CID 25161530
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 25162171
N-(4-bromo-2-methylphenyl)-1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 15989578
N-(4-Fluoro-2-methylphenyl)-2-[N-methyl5-(morpholine-4-carbonyl)thiophene-2-sulfonamido]acetamide
CID 16027992
N-methyl-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]acetamide
CID 24979751
2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 25163305

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide (CID 24979500) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide?
The InChIKey is SYKNNJONKUZARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5S2/c1-13-10-14(20)2-4-16(13)22-18(25)12-21-17(24)11-15-3-5-19(29-15)30(26,27)23-6-8-28-9-7-23/h2-5,10H,6-9,11-12H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide has a molecular weight of 516.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide is sourced from PubChem (CID 24979500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).