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

C11H17ClN2O2S — CID 113264624

IUPAC4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCCSCCCO
InChIInChI=1S/C11H17ClN2O2S/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)
InChIKeyZXLJZNXTZRFKQL-UHFFFAOYSA-N
MW276.79 g/mol
LogP1.52
Rot. Bonds7

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

4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 113264624) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID113264624
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCCSCCCO
InChIInChI=1S/C11H17ClN2O2S/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)
InChIKeyZXLJZNXTZRFKQL-UHFFFAOYSA-N
XLogP1.52
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 51.52
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-propylpyrrole-2-carboxamide
CID 106306233
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 103767831
4-chloro-N-[2-(cyclopropylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 62665276
4-chloro-1-methyl-N-(2-sulfamoylethyl)pyrrole-2-carboxamide
CID 61066534
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4,6-dimethylpyridine-3-carboxamide
CID 110027864
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 114171220
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxybenzamide
CID 103767358
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrazole-3-carboxamide
CID 103800655

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide (CID 113264624) is 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)NCCSCCCO.
What is the InChIKey of 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZXLJZNXTZRFKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/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-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide?
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 276.79 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 113264624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).