4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide

C15H23BrN2OS — CID 103707546

IUPAC4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCSC1CCCC(NC(=O)c2cc(Br)cn2C(C)C)C1
InChIInChI=1S/C15H23BrN2OS/c1-10(2)18-9-11(16)7-14(18)15(19)17-12-5-4-6-13(8-12)20-3/h7,9-10,12-13H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyBZBAKJMYZQNDJB-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.24
Rot. Bonds4

About 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 103707546) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 g/mol. Its IUPAC name is 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID103707546
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC Name4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCSC1CCCC(NC(=O)c2cc(Br)cn2C(C)C)C1
InChIInChI=1S/C15H23BrN2OS/c1-10(2)18-9-11(16)7-14(18)15(19)17-12-5-4-6-13(8-12)20-3/h7,9-10,12-13H,4-6,8H2,1-3H3,(H,17,19)
InChIKeyBZBAKJMYZQNDJB-UHFFFAOYSA-N
XLogP4.24
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64813510
4-bromo-N-(1,1-dioxothiolan-3-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640729
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-(3-azabicyclo[3.1.0]hexan-6-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 43640186
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 60955990
4-bromo-N-(1-cyclohexylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 63524955
4-bromo-N-cyclobutyl-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115661025
4-bromo-N-cyclobutyl-1-ethylpyrrole-2-carboxamide
CID 55211463
N-[1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidin-3-yl]acetamide
CID 60956161

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide (CID 103707546) is 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide is CSC1CCCC(NC(=O)c2cc(Br)cn2C(C)C)C1.
What is the InChIKey of 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is BZBAKJMYZQNDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c1-10(2)18-9-11(16)7-14(18)15(19)17-12-5-4-6-13(8-12)20-3/h7,9-10,12-13H,4-6,8H2,1-3H3,(H,17,19).
What are the key properties of 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 359.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylsulfanylcyclohexyl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 103707546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).