2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide

C19H23BrN4O4S — CID 42911653

IUPAC2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23BrN4O4S/c1-12-10-14(20)4-9-17(12)23-18(25)11-24(3)13(2)19(26)22-15-5-7-16(8-6-15)29(21,27)28/h4-10,13H,11H2,1-3H3,(H,22,26)(H,23,25)(H2,21,27,28)
InChIKeyWRLBZSZWJOAZQX-UHFFFAOYSA-N
MW483.39 g/mol
LogP2.30
Rot. Bonds7

About 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 42911653) has the molecular formula C19H23BrN4O4S and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide
PubChem CID42911653
Molecular FormulaC19H23BrN4O4S
Molecular Weight483.39 g/mol
Exact Mass482.06
IUPAC Name2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H23BrN4O4S/c1-12-10-14(20)4-9-17(12)23-18(25)11-24(3)13(2)19(26)22-15-5-7-16(8-6-15)29(21,27)28/h4-10,13H,11H2,1-3H3,(H,22,26)(H,23,25)(H2,21,27,28)
InChIKeyWRLBZSZWJOAZQX-UHFFFAOYSA-N
XLogP2.30
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55351143
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3,5-dimethoxyphenyl)propanamide
CID 25387209
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(5-chloro-2-methylphenyl)propanamide
CID 25490882
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-naphthalen-1-ylpropanamide
CID 17425599
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(2-methoxyphenyl)propanamide
CID 25442603
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-propan-2-ylphenyl)acetamide
CID 31378015
N-(4-bromo-2-methylphenyl)-2-[[(1S)-1-cyanoethyl]-methylamino]acetamide
CID 9303278
N-(benzylcarbamoyl)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 46646847
(2S)-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11938729
(2R)-N-(4-acetamidophenyl)-2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]propanamide
CID 2555298

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide (CID 42911653) is 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is WRLBZSZWJOAZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O4S/c1-12-10-14(20)4-9-17(12)23-18(25)11-24(3)13(2)19(26)22-15-5-7-16(8-6-15)29(21,27)28/h4-10,13H,11H2,1-3H3,(H,22,26)(H,23,25)(H2,21,27,28).
What are the key properties of 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide?
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 483.39 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 42911653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).