4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide

C12H17BrN2O3S — CID 43640729

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O3S/c1-8(2)15-6-9(13)5-11(15)12(16)14-10-3-4-19(17,18)7-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyPTQHRCSRVUHDQT-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.75
Rot. Bonds3

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 43640729) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID43640729
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Br)cc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O3S/c1-8(2)15-6-9(13)5-11(15)12(16)14-10-3-4-19(17,18)7-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,16)
InChIKeyPTQHRCSRVUHDQT-UHFFFAOYSA-N
XLogP1.75
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(3-methylcyclobutyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115670996
4-bromo-N-(2-methylcyclopropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 62408223
4-bromo-N-(2,3-dimethylcyclopentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 64908073
4-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 60956389
N-[(3R)-1,1-dioxothiolan-3-yl]-1-propan-2-ylindole-6-carboxamide
CID 97264616
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 96556888
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
CID 45147682
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854597
N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 39854596
4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
3-bromo-5-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 110411834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide (CID 43640729) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Br)cc1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is PTQHRCSRVUHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c1-8(2)15-6-9(13)5-11(15)12(16)14-10-3-4-19(17,18)7-10/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,16).
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 349.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 43640729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).