5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide

C18H17Cl2N3O5 — CID 166667401

IUPAC5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1O)[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17Cl2N3O5/c1-9(10(2)21-18(26)13-7-11(19)3-6-16(13)24)17(25)22-15-5-4-12(23(27)28)8-14(15)20/h3-10,24H,1-2H3,(H,21,26)(H,22,25)/t9-,10-/m0/s1
InChIKeyAPJLRZKWPANHTJ-UWVGGRQHSA-N
MW426.26 g/mol
LogP4.00
Rot. Bonds6

About 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide

5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide (PubChem CID 166667401) has the molecular formula C18H17Cl2N3O5 and a molecular weight of 426.26 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
PubChem CID166667401
Molecular FormulaC18H17Cl2N3O5
Molecular Weight426.26 g/mol
Exact Mass425.05
IUPAC Name5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide
SMILESC[C@H](NC(=O)c1cc(Cl)ccc1O)[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H17Cl2N3O5/c1-9(10(2)21-18(26)13-7-11(19)3-6-16(13)24)17(25)22-15-5-4-12(23(27)28)8-14(15)20/h3-10,24H,1-2H3,(H,21,26)(H,22,25)/t9-,10-/m0/s1
InChIKeyAPJLRZKWPANHTJ-UWVGGRQHSA-N
XLogP4.00
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 54.00
H-Bond Donors ≤ 53
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

5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55936923
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
5-chloro-2-hydroxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 828117
N-(2-chloro-4-nitrophenyl)-5-ethenyl-2-hydroxybenzamide
CID 163370469
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604200
N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-(trifluoromethyl)benzamide
CID 155662759
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
The IUPAC name of 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide (CID 166667401) is 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide is C[C@H](NC(=O)c1cc(Cl)ccc1O)[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
The InChIKey is APJLRZKWPANHTJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5/c1-9(10(2)21-18(26)13-7-11(19)3-6-16(13)24)17(25)22-15-5-4-12(23(27)28)8-14(15)20/h3-10,24H,1-2H3,(H,21,26)(H,22,25)/t9-,10-/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide?
5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide has a molecular weight of 426.26 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3S)-4-(2-chloro-4-nitroanilino)-3-methyl-4-oxobutan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 166667401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).