N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide

C17H16Cl2N2O3S — CID 126180632

IUPACN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3S/c18-14-6-5-13(15(19)10-14)11-25-8-7-20-17(22)9-12-3-1-2-4-16(12)21(23)24/h1-6,10H,7-9,11H2,(H,20,22)
InChIKeySVIZQXDNFCVEBQ-UHFFFAOYSA-N
MW399.30 g/mol
LogP4.49
Rot. Bonds8

About N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide (PubChem CID 126180632) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
PubChem CID126180632
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC NameN-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide
SMILESO=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2N2O3S/c18-14-6-5-13(15(19)10-14)11-25-8-7-20-17(22)9-12-3-1-2-4-16(12)21(23)24/h1-6,10H,7-9,11H2,(H,20,22)
InChIKeySVIZQXDNFCVEBQ-UHFFFAOYSA-N
XLogP4.49
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 54.49
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

N-(2-benzylsulfanylethyl)-2-(2-nitrophenyl)acetamide
CID 4016425
N-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60568912
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
N-(2-benzylsulfanylethyl)-3-(2,4-dichlorophenyl)propanamide
CID 100605659
2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide
CID 132676855
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635104
3-[(2-chlorophenyl)methoxy]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 100749292
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2,4-dimethylbenzamide
CID 100601656

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide (CID 126180632) is N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide is O=C(Cc1ccccc1[N+](=O)[O-])NCCSCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is SVIZQXDNFCVEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c18-14-6-5-13(15(19)10-14)11-25-8-7-20-17(22)9-12-3-1-2-4-16(12)21(23)24/h1-6,10H,7-9,11H2,(H,20,22).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide?
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 399.30 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126180632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).