2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide

C20H16ClN3O4S — CID 38741321

IUPAC2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide
SMILESCN(Cc1cccs1)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H16ClN3O4S/c1-23(12-14-5-4-10-29-14)20(26)16-6-2-3-7-18(16)22-19(25)15-9-8-13(24(27)28)11-17(15)21/h2-11H,12H2,1H3,(H,22,25)
InChIKeyGDHZYWWDBBBOCG-UHFFFAOYSA-N
MW429.89 g/mol
LogP4.83
Rot. Bonds6

About 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide

2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide (PubChem CID 38741321) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide
PubChem CID38741321
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide
SMILESCN(Cc1cccs1)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H16ClN3O4S/c1-23(12-14-5-4-10-29-14)20(26)16-6-2-3-7-18(16)22-19(25)15-9-8-13(24(27)28)11-17(15)21/h2-11H,12H2,1H3,(H,22,25)
InChIKeyGDHZYWWDBBBOCG-UHFFFAOYSA-N
XLogP4.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.83
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

2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55961225
2-chloro-4-nitro-N-[2-(1-thiophen-2-ylethylcarbamoyl)phenyl]benzamide
CID 112766127
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
N-methyl-2-[(3-methylbenzoyl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 4784886
N-(2-chloro-4-nitrophenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 8965875
2-chloro-N-cyclopropyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 37484213
2-chloro-N-[2-[3-(N-methylanilino)propylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239514
2-chloro-N-[2-[[4-(diethylamino)phenyl]carbamoyl]phenyl]-4-nitrobenzamide
CID 30898786
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
(4-methylphenyl)methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 18291785
phenacyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 46794880

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide (CID 38741321) is 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide is CN(Cc1cccs1)C(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide?
The InChIKey is GDHZYWWDBBBOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-23(12-14-5-4-10-29-14)20(26)16-6-2-3-7-18(16)22-19(25)15-9-8-13(24(27)28)11-17(15)21/h2-11H,12H2,1H3,(H,22,25).
What are the key properties of 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide?
2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide has a molecular weight of 429.89 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[methyl(thiophen-2-ylmethyl)carbamoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 38741321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).