2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide

C22H27N3O8S — CID 55607639

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
SMILESCCCOc1cc(NC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OCCC
InChIInChI=1S/C22H27N3O8S/c1-4-8-32-20-11-16(17(24(27)28)12-21(20)33-9-5-2)23-22(26)14-34-13-15-6-7-19(31-3)18(10-15)25(29)30/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,23,26)
InChIKeyBWJDZOYQIXLZHU-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.96
Rot. Bonds14

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

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide (PubChem CID 55607639) has the molecular formula C22H27N3O8S and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
PubChem CID55607639
Molecular FormulaC22H27N3O8S
Molecular Weight493.54 g/mol
Exact Mass493.15
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
SMILESCCCOc1cc(NC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OCCC
InChIInChI=1S/C22H27N3O8S/c1-4-8-32-20-11-16(17(24(27)28)12-21(20)33-9-5-2)23-22(26)14-34-13-15-6-7-19(31-3)18(10-15)25(29)30/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,23,26)
InChIKeyBWJDZOYQIXLZHU-UHFFFAOYSA-N
XLogP4.96
TPSA143.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
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
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
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-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-[1-(4-bromophenyl)cyclopropyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668499
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide (CID 55607639) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide is CCCOc1cc(NC(=O)CSCc2ccc(OC)c([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OCCC.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide?
The InChIKey is BWJDZOYQIXLZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O8S/c1-4-8-32-20-11-16(17(24(27)28)12-21(20)33-9-5-2)23-22(26)14-34-13-15-6-7-19(31-3)18(10-15)25(29)30/h6-7,10-12H,4-5,8-9,13-14H2,1-3H3,(H,23,26).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide has a molecular weight of 493.54 g/mol, XLogP of 4.96, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide is sourced from PubChem (CID 55607639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).