4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide

C15H23BrN2O3S — CID 55824875

IUPAC4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide
SMILESCCCCN(C(=O)c1cc(Br)cn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23BrN2O3S/c1-3-5-7-18(13-6-8-22(20,21)11-13)15(19)14-9-12(16)10-17(14)4-2/h9-10,13H,3-8,11H2,1-2H3
InChIKeyCVIIXZKJLATCLB-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.70
Rot. Bonds6

About 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide

4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide (PubChem CID 55824875) has the molecular formula C15H23BrN2O3S and a molecular weight of 391.33 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide
PubChem CID55824875
Molecular FormulaC15H23BrN2O3S
Molecular Weight391.33 g/mol
Exact Mass390.06
IUPAC Name4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide
SMILESCCCCN(C(=O)c1cc(Br)cn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H23BrN2O3S/c1-3-5-7-18(13-6-8-22(20,21)11-13)15(19)14-9-12(16)10-17(14)4-2/h9-10,13H,3-8,11H2,1-2H3
InChIKeyCVIIXZKJLATCLB-UHFFFAOYSA-N
XLogP2.70
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-(2-hydroxyethyl)pyrrole-2-carboxamide
CID 60955728
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 60955727
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 134026793
N-butyl-N-(1,1-dioxothiolan-3-yl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55508029
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-1-ethylpyrrole-2-carboxamide
CID 54914323
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 55488103
4-amino-N-(1,1-dioxothiolan-3-yl)-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43648411
4-bromo-N-cyclopropyl-N,1-dipropylpyrrole-2-carboxamide
CID 43641514
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide (CID 55824875) is 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide is CCCCN(C(=O)c1cc(Br)cn1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide?
The InChIKey is CVIIXZKJLATCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3S/c1-3-5-7-18(13-6-8-22(20,21)11-13)15(19)14-9-12(16)10-17(14)4-2/h9-10,13H,3-8,11H2,1-2H3.
What are the key properties of 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide?
4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide has a molecular weight of 391.33 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 55824875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).