4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide

C13H21BrN2O2S — CID 115674273

IUPAC4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(CCS(C)=O)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-9(2)16-8-11(14)7-12(16)13(17)15-10(3)5-6-19(4)18/h7-10H,5-6H2,1-4H3,(H,15,17)
InChIKeyUFTXYFNFGPLQNP-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.72
Rot. Bonds6

About 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 115674273) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID115674273
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(CCS(C)=O)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H21BrN2O2S/c1-9(2)16-8-11(14)7-12(16)13(17)15-10(3)5-6-19(4)18/h7-10H,5-6H2,1-4H3,(H,15,17)
InChIKeyUFTXYFNFGPLQNP-UHFFFAOYSA-N
XLogP2.72
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 55222608
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
CID 82855293
4-bromo-N-(1-piperidin-1-ylpropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 60954918
N-(1-amino-3-methylbutan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 65191182
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43640119
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63529150
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743
N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63888921
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 113264472
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide (CID 115674273) is 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide is CC(CCS(C)=O)NC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is UFTXYFNFGPLQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-9(2)16-8-11(14)7-12(16)13(17)15-10(3)5-6-19(4)18/h7-10H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 349.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 115674273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).