2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide

C20H16ClN3O4S — CID 112766127

IUPAC2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C20H16ClN3O4S/c1-12(18-7-4-10-29-18)22-20(26)15-5-2-3-6-17(15)23-19(25)14-9-8-13(24(27)28)11-16(14)21/h2-12H,1H3,(H,22,26)(H,23,25)
InChIKeyKYSWZSPCWYWXEL-UHFFFAOYSA-N
MW429.89 g/mol
LogP5.05
Rot. Bonds6

About 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide

2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide (PubChem CID 112766127) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
PubChem CID112766127
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
SMILESCC(NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C20H16ClN3O4S/c1-12(18-7-4-10-29-18)22-20(26)15-5-2-3-6-17(15)23-19(25)14-9-8-13(24(27)28)11-16(14)21/h2-12H,1H3,(H,22,26)(H,23,25)
InChIKeyKYSWZSPCWYWXEL-UHFFFAOYSA-N
XLogP5.05
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.89
LogP ≤ 55.05
H-Bond Donors ≤ 52
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

2-chloro-4-nitro-N-[2-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]phenyl]benzamide
CID 134030666
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 38741321
2-amino-3-chloro-5-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 107200057
2-chloro-N-(1-thiophen-2-ylethyl)benzamide
CID 42907549
2-chloro-4-nitro-N-[2-[(4-propan-2-yloxyphenyl)carbamoyl]phenyl]benzamide
CID 55972675
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
N-[2-[[(1R)-1-thiophen-2-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 25497398
2-chloro-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 42909509
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide (CID 112766127) is 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide is CC(NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1cccs1.
What is the InChIKey of 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide?
The InChIKey is KYSWZSPCWYWXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-12(18-7-4-10-29-18)22-20(26)15-5-2-3-6-17(15)23-19(25)14-9-8-13(24(27)28)11-16(14)21/h2-12H,1H3,(H,22,26)(H,23,25).
What are the key properties of 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide?
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide has a molecular weight of 429.89 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 112766127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).