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

C13H21ClN2O2S — CID 106306233

IUPAC4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Cl)cc1C(=O)NCCSCCCO
InChIInChI=1S/C13H21ClN2O2S/c1-2-5-16-10-11(14)9-12(16)13(18)15-4-8-19-7-3-6-17/h9-10,17H,2-8H2,1H3,(H,15,18)
InChIKeyUHKXAASUAFRGQL-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.40
Rot. Bonds9

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

4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide (PubChem CID 106306233) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide
PubChem CID106306233
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Cl)cc1C(=O)NCCSCCCO
InChIInChI=1S/C13H21ClN2O2S/c1-2-5-16-10-11(14)9-12(16)13(18)15-4-8-19-7-3-6-17/h9-10,17H,2-8H2,1H3,(H,15,18)
InChIKeyUHKXAASUAFRGQL-UHFFFAOYSA-N
XLogP2.40
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.40
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-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802
4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide
CID 106209755
4-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 103767831
4-chloro-N-[2-(2-hydroxyethyl)pentyl]-1-propylpyrrole-2-carboxamide
CID 106115856
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-1-propylpyrrole-2-carboxamide
CID 61246951
1-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 114171220
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024
N-(3-aminopropyl)-4-chloro-1-ethylpyrrole-2-carboxamide
CID 62267384

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide (CID 106306233) is 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide is CCCn1cc(Cl)cc1C(=O)NCCSCCCO.
What is the InChIKey of 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide?
The InChIKey is UHKXAASUAFRGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-2-5-16-10-11(14)9-12(16)13(18)15-4-8-19-7-3-6-17/h9-10,17H,2-8H2,1H3,(H,15,18).
What are the key properties of 4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide?
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-propylpyrrole-2-carboxamide has a molecular weight of 304.84 g/mol, XLogP of 2.40, 9 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-propylpyrrole-2-carboxamide is sourced from PubChem (CID 106306233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).