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

C17H17ClN2O3S — CID 27990967

IUPAC2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
SMILESCc1ccc(CSCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-12-2-4-13(5-3-12)11-24-9-8-19-17(21)15-7-6-14(20(22)23)10-16(15)18/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyCOJKRKXCXHJKDL-UHFFFAOYSA-N
MW364.85 g/mol
LogP4.22
Rot. Bonds7

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

2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide (PubChem CID 27990967) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
PubChem CID27990967
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
SMILESCc1ccc(CSCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-12-2-4-13(5-3-12)11-24-9-8-19-17(21)15-7-6-14(20(22)23)10-16(15)18/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyCOJKRKXCXHJKDL-UHFFFAOYSA-N
XLogP4.22
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.22
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'}

Analyze 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
4-(benzenesulfonamido)-2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]benzamide
CID 92679565
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-iodo-4-methylbenzamide
CID 100523818
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
CID 27882769
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[2-(4-fluoro-N-(4-methylbenzoyl)anilino)ethyl]-4-nitrobenzamide
CID 42724527

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide (CID 27990967) is 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide is Cc1ccc(CSCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
The InChIKey is COJKRKXCXHJKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-12-2-4-13(5-3-12)11-24-9-8-19-17(21)15-7-6-14(20(22)23)10-16(15)18/h2-7,10H,8-9,11H2,1H3,(H,19,21).
What are the key properties of 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide?
2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide has a molecular weight of 364.85 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 27990967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).