2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide

C18H18ClN3O4S — CID 55347601

IUPAC2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4S/c1-27-10-9-16(21-17(23)14-7-2-3-8-15(14)19)18(24)20-12-5-4-6-13(11-12)22(25)26/h2-8,11,16H,9-10H2,1H3,(H,20,24)(H,21,23)
InChIKeyPXULNOYTRQVVSQ-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.74
Rot. Bonds8

About 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide

2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide (PubChem CID 55347601) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
PubChem CID55347601
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC Name2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O4S/c1-27-10-9-16(21-17(23)14-7-2-3-8-15(14)19)18(24)20-12-5-4-6-13(11-12)22(25)26/h2-8,11,16H,9-10H2,1H3,(H,20,24)(H,21,23)
InChIKeyPXULNOYTRQVVSQ-UHFFFAOYSA-N
XLogP3.74
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.74
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-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-4-ylamino)butan-2-yl]-4-nitrobenzamide
CID 25384273
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-chloro-N-cyclopropyl-4-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]benzamide
CID 55971177
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]benzamide
CID 25444336
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
N-[(2S)-4-methylsulfanyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 9179530
(2R)-2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2468369
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
2-chloro-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 9164071
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[3-(2-oxoimidazolidin-1-yl)anilino]butan-2-yl]benzamide
CID 55719696
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55654046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide (CID 55347601) is 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Cl)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide?
The InChIKey is PXULNOYTRQVVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-27-10-9-16(21-17(23)14-7-2-3-8-15(14)19)18(24)20-12-5-4-6-13(11-12)22(25)26/h2-8,11,16H,9-10H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide?
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide has a molecular weight of 407.88 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55347601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).