4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide

C11H17BrN2O2S — CID 103767831

IUPAC4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCSCCCO
InChIInChI=1S/C11H17BrN2O2S/c1-14-8-9(12)7-10(14)11(16)13-3-6-17-5-2-4-15/h7-8,15H,2-6H2,1H3,(H,13,16)
InChIKeyHBUBVRWDENPFSY-UHFFFAOYSA-N
MW321.24 g/mol
LogP1.63
Rot. Bonds7

About 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 103767831) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID103767831
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCCSCCCO
InChIInChI=1S/C11H17BrN2O2S/c1-14-8-9(12)7-10(14)11(16)13-3-6-17-5-2-4-15/h7-8,15H,2-6H2,1H3,(H,13,16)
InChIKeyHBUBVRWDENPFSY-UHFFFAOYSA-N
XLogP1.63
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 113264624
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide
CID 106306233
4-bromo-1-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide
CID 60712476
4-bromo-N-(3-ethoxypropyl)-1-methylpyrrole-2-carboxamide
CID 43411143
4-bromo-1-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pyrrole-2-carboxamide
CID 60701907
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]butanoate
CID 60698954
4-bromo-N-(3-cyclopentylpropyl)-1-methylpyrrole-2-carboxamide
CID 113221337
4-bromo-N-(3-ethenoxypropyl)-1-methylpyrrole-2-carboxamide
CID 60701929
4-bromo-1-methyl-N-[3-(N-methylanilino)propyl]pyrrole-2-carboxamide
CID 43411208
4-bromo-1-methyl-N-(3-phenoxypropyl)pyrrole-2-carboxamide
CID 60698861
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide (CID 103767831) is 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCCSCCCO.
What is the InChIKey of 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is HBUBVRWDENPFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/c1-14-8-9(12)7-10(14)11(16)13-3-6-17-5-2-4-15/h7-8,15H,2-6H2,1H3,(H,13,16).
What are the key properties of 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 321.24 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 103767831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).