4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide

C16H14Cl2N2O3S — CID 126189821

IUPAC4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCSCc1ccccc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14Cl2N2O3S/c17-13-4-2-1-3-12(13)10-24-8-7-19-16(21)11-5-6-14(18)15(9-11)20(22)23/h1-6,9H,7-8,10H2,(H,19,21)
InChIKeyBVMOLTROXAQTTJ-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.56
Rot. Bonds7

About 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide

4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (PubChem CID 126189821) has the molecular formula C16H14Cl2N2O3S and a molecular weight of 385.27 g/mol. Its IUPAC name is 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
PubChem CID126189821
Molecular FormulaC16H14Cl2N2O3S
Molecular Weight385.27 g/mol
Exact Mass384.01
IUPAC Name4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESO=C(NCCSCc1ccccc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14Cl2N2O3S/c17-13-4-2-1-3-12(13)10-24-8-7-19-16(21)11-5-6-14(18)15(9-11)20(22)23/h1-6,9H,7-8,10H2,(H,19,21)
InChIKeyBVMOLTROXAQTTJ-UHFFFAOYSA-N
XLogP4.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 126180632
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
CID 90499571
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
6-[(4-chloro-3-nitrobenzoyl)amino]hexanoic acid
CID 103602649
N-[2-(2-chlorophenyl)ethyl]-4-(2-chlorophenyl)sulfonyl-3-nitrobenzamide
CID 4105630
4-chloro-3-nitrobenzohydrazide
CID 3704353
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177677

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (CID 126189821) is 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is O=C(NCCSCc1ccccc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The InChIKey is BVMOLTROXAQTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3S/c17-13-4-2-1-3-12(13)10-24-8-7-19-16(21)11-5-6-14(18)15(9-11)20(22)23/h1-6,9H,7-8,10H2,(H,19,21).
What are the key properties of 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide has a molecular weight of 385.27 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 126189821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).