4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide

C9H13BrN2O3S — CID 55139504

IUPAC4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C9H13BrN2O3S/c1-16(14,15)4-2-3-11-9(13)8-5-7(10)6-12-8/h5-6,12H,2-4H2,1H3,(H,11,13)
InChIKeyATSDXDXQYKLBLK-UHFFFAOYSA-N
MW309.19 g/mol
LogP0.94
Rot. Bonds5

About 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide

4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 55139504) has the molecular formula C9H13BrN2O3S and a molecular weight of 309.19 g/mol. Its IUPAC name is 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID55139504
Molecular FormulaC9H13BrN2O3S
Molecular Weight309.19 g/mol
Exact Mass307.98
IUPAC Name4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C9H13BrN2O3S/c1-16(14,15)4-2-3-11-9(13)8-5-7(10)6-12-8/h5-6,12H,2-4H2,1H3,(H,11,13)
InChIKeyATSDXDXQYKLBLK-UHFFFAOYSA-N
XLogP0.94
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079
4-bromo-N-[3-(methylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47356127
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 83120766
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43596530
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 59766106
5-(2-methylsulfonylethylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367080
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide (CID 55139504) is 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide is CS(=O)(=O)CCCNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is ATSDXDXQYKLBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3S/c1-16(14,15)4-2-3-11-9(13)8-5-7(10)6-12-8/h5-6,12H,2-4H2,1H3,(H,11,13).
What are the key properties of 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 309.19 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55139504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).