4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide

C18H16Cl3N3O4 — CID 60617148

IUPAC4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl3N3O4/c1-9(2)16(18(26)22-14-8-11(19)4-6-12(14)20)23-17(25)10-3-5-13(21)15(7-10)24(27)28/h3-9,16H,1-2H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyNTDWBWDDAPTMNQ-INIZCTEOSA-N
MW444.70 g/mol
LogP4.95
Rot. Bonds6

About 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (PubChem CID 60617148) has the molecular formula C18H16Cl3N3O4 and a molecular weight of 444.70 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
PubChem CID60617148
Molecular FormulaC18H16Cl3N3O4
Molecular Weight444.70 g/mol
Exact Mass443.02
IUPAC Name4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C18H16Cl3N3O4/c1-9(2)16(18(26)22-14-8-11(19)4-6-12(14)20)23-17(25)10-3-5-13(21)15(7-10)24(27)28/h3-9,16H,1-2H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyNTDWBWDDAPTMNQ-INIZCTEOSA-N
XLogP4.95
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55915698
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
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-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
4-chloro-N-[3-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)anilino]butan-2-yl]-3-nitrobenzamide
CID 24657544
4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 35935432
4-chloro-N-[3-methyl-1-oxo-1-(thiophen-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 51154530
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
N-[1-(5-acetamido-2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 55915830
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide (CID 60617148) is 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
The InChIKey is NTDWBWDDAPTMNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16Cl3N3O4/c1-9(2)16(18(26)22-14-8-11(19)4-6-12(14)20)23-17(25)10-3-5-13(21)15(7-10)24(27)28/h3-9,16H,1-2H3,(H,22,26)(H,23,25)/t16-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide has a molecular weight of 444.70 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 60617148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).