2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide

C16H14Cl3N3O3 — CID 1106942

IUPAC2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
SMILESCc1ccc(N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl3N3O3/c1-10-6-8-11(9-7-10)20-15(16(17,18)19)21-14(23)12-4-2-3-5-13(12)22(24)25/h2-9,15,20H,1H3,(H,21,23)/t15-/m0/s1
InChIKeyZWBIPVNMBIHLFY-HNNXBMFYSA-N
MW402.67 g/mol
LogP4.44
Rot. Bonds5

About 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide

2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide (PubChem CID 1106942) has the molecular formula C16H14Cl3N3O3 and a molecular weight of 402.67 g/mol. Its IUPAC name is 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
PubChem CID1106942
Molecular FormulaC16H14Cl3N3O3
Molecular Weight402.67 g/mol
Exact Mass401.01
IUPAC Name2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
SMILESCc1ccc(N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H14Cl3N3O3/c1-10-6-8-11(9-7-10)20-15(16(17,18)19)21-14(23)12-4-2-3-5-13(12)22(24)25/h2-9,15,20H,1H3,(H,21,23)/t15-/m0/s1
InChIKeyZWBIPVNMBIHLFY-HNNXBMFYSA-N
XLogP4.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-chloroanilino)ethyl]benzamide
CID 1380081
2-nitro-N-[(1R)-2,2,2-trichloro-1-(4-sulfamoylanilino)ethyl]benzamide
CID 2316941
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
CID 7060230
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
CID 98334632
4-bromo-N-[2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide
CID 3090269
ethyl 4-phenyl-2-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]amino]thiophene-3-carboxylate
CID 3118397
2-nitro-N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380050
2-nitro-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1380047
2-nitro-N-(3-oxobutan-2-yl)benzamide
CID 64997071
3-[[2,2,2-trichloro-1-[(2-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2829906
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
2-nitro-N-(2,2,2-trichloro-1-phenylsulfanylethyl)benzamide
CID 44723769

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
The IUPAC name of 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide (CID 1106942) is 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
The canonical SMILES for 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide is Cc1ccc(N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
The InChIKey is ZWBIPVNMBIHLFY-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O3/c1-10-6-8-11(9-7-10)20-15(16(17,18)19)21-14(23)12-4-2-3-5-13(12)22(24)25/h2-9,15,20H,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide?
2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide has a molecular weight of 402.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylanilino)ethyl]benzamide is sourced from PubChem (CID 1106942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).