2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

C17H19ClN2O3S — CID 41337965

IUPAC2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H19ClN2O3S/c1-11-3-4-12(2)20(11)14-5-6-16(18)15(9-14)17(21)19-13-7-8-24(22,23)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyNHSVWBFNRKJNHW-ZDUSSCGKSA-N
MW366.87 g/mol
LogP2.66
Rot. Bonds3

About 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide

2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 41337965) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID41337965
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Name2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
SMILESCc1ccc(C)n1-c1ccc(Cl)c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H19ClN2O3S/c1-11-3-4-12(2)20(11)14-5-6-16(18)15(9-14)17(21)19-13-7-8-24(22,23)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyNHSVWBFNRKJNHW-ZDUSSCGKSA-N
XLogP2.66
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 94018334
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 42949159
N-(1,1-dioxothiolan-3-yl)-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691263
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
CID 55042392
2,4-dichloro-5-(dimethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7358811
2-amino-N-(1,1-dioxothiolan-3-yl)-5-methylbenzamide
CID 62073959
1-(3-chloro-4-methylphenyl)-N-(1,1-dioxothiolan-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187796
2-chloro-N-[1-[(3S)-1,1-dioxothiolan-3-yl]piperidin-4-yl]-5-fluorobenzamide
CID 129357673

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide (CID 41337965) is 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is NHSVWBFNRKJNHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-11-3-4-12(2)20(11)14-5-6-16(18)15(9-14)17(21)19-13-7-8-24(22,23)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide?
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 366.87 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 41337965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).