4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide

C15H15ClN2O2S — CID 27884058

IUPAC4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H15ClN2O2S/c1-10(19)11-8-14(18-9-11)15(20)17-6-7-21-13-4-2-12(16)3-5-13/h2-5,8-9,18H,6-7H2,1H3,(H,17,20)
InChIKeyQBLHSRLENLZSDV-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.39
Rot. Bonds6

About 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 27884058) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide
PubChem CID27884058
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H15ClN2O2S/c1-10(19)11-8-14(18-9-11)15(20)17-6-7-21-13-4-2-12(16)3-5-13/h2-5,8-9,18H,6-7H2,1H3,(H,17,20)
InChIKeyQBLHSRLENLZSDV-UHFFFAOYSA-N
XLogP3.39
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)sulfanylethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 53369146
4-acetyl-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
CID 43394553
N-[2-(4-chlorophenyl)sulfanylethyl]-4,6,7-trimethoxy-1H-indole-2-carboxamide
CID 39943500
4-acetyl-N-(6-hydroxyhexyl)-1H-pyrrole-2-carboxamide
CID 103918698
2-(4-acetylphenoxy)-N-[2-(4-chlorophenyl)sulfanylethyl]acetamide
CID 26374064
5-bromo-N-[2-(4-chlorophenyl)sulfanylethyl]pyridine-3-carboxamide
CID 27883856
4-acetyl-1H-pyrrole-2-carbohydrazide
CID 2768115
2-(4-chlorophenyl)sulfanyl-N-[2-(4-chlorophenyl)sulfanylethyl]-2-methylpropanamide
CID 123451427
4-acetyl-N-[3-(3-methylphenoxy)propyl]-1H-pyrrole-2-carboxamide
CID 42575949
4-acetyl-N-[(2R)-2-hydroxypropyl]-1H-pyrrole-2-carboxamide
CID 83039375
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]benzenesulfonamide
CID 8801384

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide (CID 27884058) is 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)NCCSc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QBLHSRLENLZSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-10(19)11-8-14(18-9-11)15(20)17-6-7-21-13-4-2-12(16)3-5-13/h2-5,8-9,18H,6-7H2,1H3,(H,17,20).
What are the key properties of 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 322.82 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-(4-chlorophenyl)sulfanylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 27884058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).