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

C17H18N2O3S — CID 2282231

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(CSCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-5-7-14(8-6-13)12-23-10-9-18-17(20)15-3-2-4-16(11-15)19(21)22/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyKFROFNUQUPQKGS-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.57
Rot. Bonds7

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

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (PubChem CID 2282231) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
PubChem CID2282231
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
SMILESCc1ccc(CSCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-5-7-14(8-6-13)12-23-10-9-18-17(20)15-3-2-4-16(11-15)19(21)22/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyKFROFNUQUPQKGS-UHFFFAOYSA-N
XLogP3.57
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide (CID 2282231) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is Cc1ccc(CSCCNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
The InChIKey is KFROFNUQUPQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13-5-7-14(8-6-13)12-23-10-9-18-17(20)15-3-2-4-16(11-15)19(21)22/h2-8,11H,9-10,12H2,1H3,(H,18,20).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide has a molecular weight of 330.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 2282231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).