N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide

C20H22N4O6S — CID 56573342

IUPACN-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(CSCC(=O)Nc2ccccc2C(=O)NCCC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c1-30-17-7-6-13(10-16(17)24(28)29)11-31-12-19(26)23-15-5-3-2-4-14(15)20(27)22-9-8-18(21)25/h2-7,10H,8-9,11-12H2,1H3,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyIVJRIORPWJMRLZ-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.08
Rot. Bonds11

About N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide

N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide (PubChem CID 56573342) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
PubChem CID56573342
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC NameN-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
SMILESCOc1ccc(CSCC(=O)Nc2ccccc2C(=O)NCCC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6S/c1-30-17-7-6-13(10-16(17)24(28)29)11-31-12-19(26)23-15-5-3-2-4-14(15)20(27)22-9-8-18(21)25/h2-7,10H,8-9,11-12H2,1H3,(H2,21,25)(H,22,27)(H,23,26)
InChIKeyIVJRIORPWJMRLZ-UHFFFAOYSA-N
XLogP2.08
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.08
H-Bond Donors ≤ 53
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

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1312543
N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 55616765
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55677425
N-(3-amino-2-methylpropyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide;hydrochloride
CID 119997031
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55972235
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide (CID 56573342) is N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide is COc1ccc(CSCC(=O)Nc2ccccc2C(=O)NCCC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
The InChIKey is IVJRIORPWJMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-30-17-7-6-13(10-16(17)24(28)29)11-31-12-19(26)23-15-5-3-2-4-14(15)20(27)22-9-8-18(21)25/h2-7,10H,8-9,11-12H2,1H3,(H2,21,25)(H,22,27)(H,23,26).
What are the key properties of N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide?
N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide has a molecular weight of 446.49 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 56573342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).