4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide

C15H10Cl4N2O3S — CID 2830271

IUPAC4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10Cl4N2O3S/c16-10-3-7-12(8-4-10)25-14(15(17,18)19)20-13(22)9-1-5-11(6-2-9)21(23)24/h1-8,14H,(H,20,22)
InChIKeyDNTIPHKVCXUYRM-UHFFFAOYSA-N
MW440.14 g/mol
LogP5.47
Rot. Bonds5

About 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide

4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (PubChem CID 2830271) has the molecular formula C15H10Cl4N2O3S and a molecular weight of 440.14 g/mol. Its IUPAC name is 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
PubChem CID2830271
Molecular FormulaC15H10Cl4N2O3S
Molecular Weight440.14 g/mol
Exact Mass437.92
IUPAC Name4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide
SMILESO=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10Cl4N2O3S/c16-10-3-7-12(8-4-10)25-14(15(17,18)19)20-13(22)9-1-5-11(6-2-9)21(23)24/h1-8,14H,(H,20,22)
InChIKeyDNTIPHKVCXUYRM-UHFFFAOYSA-N
XLogP5.47
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.14
LogP ≤ 55.47
H-Bond Donors ≤ 51
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

4-Methyl-N-[2,2,2-trichloro-1-(4-nitro-phenylsulfanyl)-ethyl]-benzamide
CID 3093506
N-{2-[(4-chlorophenyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2289101
2-(2-Chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 2880577
2-(3-Chlorophenyl)-3-(4-nitrobenzoyl)-1,3-thiazolidine
CID 4450552
4-nitro-N-[2-(2-phenylsulfanylethylamino)ethyl]benzamide
CID 132991418
2-chloro-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 896736
N-{2-[(4-chlorophenyl)thio]ethyl}-2-methyl-3-nitrobenzamide
CID 2284138
[2-(4-Chloro-phenyl)-thiazolidin-3-yl]-(4-nitro-phenyl)-methanone
CID 2847369
N-[2-(4-chlorophenyl)sulfanylethyl]-4-(methanesulfonamido)benzamide
CID 2980043
4-nitro-N-[2-(phenylsulfanyl)ethyl]benzamide
CID 2282423
N-[1-(benzenesulfonyl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 46495108
N-(4-Chlorobenzyl)-4-nitrobenzamide
CID 796518

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The IUPAC name of 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide (CID 2830271) is 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
The InChIKey is DNTIPHKVCXUYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl4N2O3S/c16-10-3-7-12(8-4-10)25-14(15(17,18)19)20-13(22)9-1-5-11(6-2-9)21(23)24/h1-8,14H,(H,20,22).
What are the key properties of 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide?
4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide has a molecular weight of 440.14 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2,2,2-trichloro-1-(4-chlorophenyl)sulfanylethyl]benzamide is sourced from PubChem (CID 2830271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).