N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide

C16H16ClN3O3S — CID 55850231

IUPACN-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
SMILESO=C(CN1CCCC1c1ccsc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O3S/c17-12-3-4-13(15(8-12)20(22)23)18-16(21)9-19-6-1-2-14(19)11-5-7-24-10-11/h3-5,7-8,10,14H,1-2,6,9H2,(H,18,21)
InChIKeyGUGNQZBPQDJKQA-UHFFFAOYSA-N
MW365.84 g/mol
LogP4.09
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide

N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide (PubChem CID 55850231) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
PubChem CID55850231
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
SMILESO=C(CN1CCCC1c1ccsc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O3S/c17-12-3-4-13(15(8-12)20(22)23)18-16(21)9-19-6-1-2-14(19)11-5-7-24-10-11/h3-5,7-8,10,14H,1-2,6,9H2,(H,18,21)
InChIKeyGUGNQZBPQDJKQA-UHFFFAOYSA-N
XLogP4.09
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
CID 47055862
N-(4-chloro-2-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445334
N-(5-chloro-2-methoxyphenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide
CID 55827066
N-(4-chloro-2-nitrophenyl)-2-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 9000047
N-(5-chloro-2-nitrophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110877774
N-(4-chloro-2-nitrophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 110019799
ethyl 1-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8931566
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]acetamide
CID 97076693
N-(4-chloro-2-nitrophenyl)-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 8591983
N-(2-chloro-4-nitrophenyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9445369
N-(4-chloro-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626741

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide (CID 55850231) is N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide is O=C(CN1CCCC1c1ccsc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide?
The InChIKey is GUGNQZBPQDJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c17-12-3-4-13(15(8-12)20(22)23)18-16(21)9-19-6-1-2-14(19)11-5-7-24-10-11/h3-5,7-8,10,14H,1-2,6,9H2,(H,18,21).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide?
N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide has a molecular weight of 365.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-(2-thiophen-3-ylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 55850231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).