2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

C17H18ClN3O3S — CID 43006523

IUPAC2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O3S/c18-14-10-12(21(23)24)5-6-13(14)17(22)19-11-15(16-4-3-9-25-16)20-7-1-2-8-20/h3-6,9-10,15H,1-2,7-8,11H2,(H,19,22)
InChIKeyQWXBCIILXNFVIM-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.88
Rot. Bonds6

About 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide

2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (PubChem CID 43006523) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
PubChem CID43006523
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
SMILESO=C(NCC(c1cccs1)N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O3S/c18-14-10-12(21(23)24)5-6-13(14)17(22)19-11-15(16-4-3-9-25-16)20-7-1-2-8-20/h3-6,9-10,15H,1-2,7-8,11H2,(H,19,22)
InChIKeyQWXBCIILXNFVIM-UHFFFAOYSA-N
XLogP3.88
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.88
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-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
2-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 122264706
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
4-chloro-2-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 55686900
1-(4-nitrophenyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 42912300
2,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 51186577
2-(4-nitrophenoxy)-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)acetamide
CID 17014093
4-amino-2-chloro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide;dihydrochloride
CID 119829185
3-chloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34951917
2-chloro-4-fluoro-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 43006400
5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 55450611
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide (CID 43006523) is 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is O=C(NCC(c1cccs1)N1CCCC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
The InChIKey is QWXBCIILXNFVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c18-14-10-12(21(23)24)5-6-13(14)17(22)19-11-15(16-4-3-9-25-16)20-7-1-2-8-20/h3-6,9-10,15H,1-2,7-8,11H2,(H,19,22).
What are the key properties of 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide?
2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide has a molecular weight of 379.87 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 43006523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).