4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide

C17H18ClN3O4S — CID 51154530

IUPAC4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1cccs1
InChIInChI=1S/C17H18ClN3O4S/c1-10(2)15(17(23)19-9-12-4-3-7-26-12)20-16(22)11-5-6-13(18)14(8-11)21(24)25/h3-8,10,15H,9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyRTKZFMLQETVLME-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.38
Rot. Bonds7

About 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide

4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide (PubChem CID 51154530) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
PubChem CID51154530
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1cccs1
InChIInChI=1S/C17H18ClN3O4S/c1-10(2)15(17(23)19-9-12-4-3-7-26-12)20-16(22)11-5-6-13(18)14(8-11)21(24)25/h3-8,10,15H,9H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyRTKZFMLQETVLME-UHFFFAOYSA-N
XLogP3.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.38
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

4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55915698
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 46622916
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
4-chloro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046946

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide (CID 51154530) is 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide is CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCc1cccs1.
What is the InChIKey of 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
The InChIKey is RTKZFMLQETVLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-10(2)15(17(23)19-9-12-4-3-7-26-12)20-16(22)11-5-6-13(18)14(8-11)21(24)25/h3-8,10,15H,9H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide?
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide has a molecular weight of 395.87 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51154530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).