N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C18H19ClN2O6S — CID 46422627

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C18H19ClN2O6S/c1-25-15-5-4-11(6-14(15)21(23)24)9-28-10-18(22)20-13-8-16(26-2)12(19)7-17(13)27-3/h4-8H,9-10H2,1-3H3,(H,20,22)
InChIKeyKPGNWKZXCOSBKQ-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.15
Rot. Bonds9

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 46422627) has the molecular formula C18H19ClN2O6S and a molecular weight of 426.88 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID46422627
Molecular FormulaC18H19ClN2O6S
Molecular Weight426.88 g/mol
Exact Mass426.07
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C18H19ClN2O6S/c1-25-15-5-4-11(6-14(15)21(23)24)9-28-10-18(22)20-13-8-16(26-2)12(19)7-17(13)27-3/h4-8H,9-10H2,1-3H3,(H,20,22)
InChIKeyKPGNWKZXCOSBKQ-UHFFFAOYSA-N
XLogP4.15
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55606306
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119455346
N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 56573342
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46686369
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 9162762
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55812200
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 46422627) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1cc(NC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is KPGNWKZXCOSBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S/c1-25-15-5-4-11(6-14(15)21(23)24)9-28-10-18(22)20-13-8-16(26-2)12(19)7-17(13)27-3/h4-8H,9-10H2,1-3H3,(H,20,22).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 426.88 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 46422627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).