[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

C18H20BrN3O6S — CID 32557563

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)c(Br)c1
InChIInChI=1S/C18H20BrN3O6S/c1-12-2-3-15(14(19)8-12)21-17(23)11-28-18(24)16-9-13(10-20-16)29(25,26)22-4-6-27-7-5-22/h2-3,8-10,20H,4-7,11H2,1H3,(H,21,23)
InChIKeyPACFJGGAATVPTH-UHFFFAOYSA-N
MW486.34 g/mol
LogP1.90
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 32557563) has the molecular formula C18H20BrN3O6S and a molecular weight of 486.34 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
PubChem CID32557563
Molecular FormulaC18H20BrN3O6S
Molecular Weight486.34 g/mol
Exact Mass485.03
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)c(Br)c1
InChIInChI=1S/C18H20BrN3O6S/c1-12-2-3-15(14(19)8-12)21-17(23)11-28-18(24)16-9-13(10-20-16)29(25,26)22-4-6-27-7-5-22/h2-3,8-10,20H,4-7,11H2,1H3,(H,21,23)
InChIKeyPACFJGGAATVPTH-UHFFFAOYSA-N
XLogP1.90
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557686
(2,4-dimethylphenyl) 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 51230938
[2-(3-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705268
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18279258
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 6-oxo-1H-pyridine-3-carboxylate
CID 5223315
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
N-[(2,4-dimethylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55582668
(3,6-dichloro-2-pyridinyl)methyl 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 56528465
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
N-(4-ethylphenyl)-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18106133
[2-(4-methyl-2-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 6591243

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate (CID 32557563) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c[nH]2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is PACFJGGAATVPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O6S/c1-12-2-3-15(14(19)8-12)21-17(23)11-28-18(24)16-9-13(10-20-16)29(25,26)22-4-6-27-7-5-22/h2-3,8-10,20H,4-7,11H2,1H3,(H,21,23).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 486.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 32557563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).