N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

C20H24FN3O6S2 — CID 30247873

IUPACN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C20H24FN3O6S2/c1-30-19-9-8-16(24(26)27)12-18(19)23(32(2,28)29)13-20(25)22-10-5-11-31-14-15-6-3-4-7-17(15)21/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyWUBCLLDOWODZQC-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.95
Rot. Bonds12

About N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide

N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 30247873) has the molecular formula C20H24FN3O6S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID30247873
Molecular FormulaC20H24FN3O6S2
Molecular Weight485.56 g/mol
Exact Mass485.11
IUPAC NameN-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C20H24FN3O6S2/c1-30-19-9-8-16(24(26)27)12-18(19)23(32(2,28)29)13-20(25)22-10-5-11-31-14-15-6-3-4-7-17(15)21/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyWUBCLLDOWODZQC-UHFFFAOYSA-N
XLogP2.95
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43896531
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 132620697
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30254605
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30247726
N-[(3-fluorophenyl)methyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280147
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 53280126
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383
N-(3-cyclohexyloxypropyl)-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247882
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30219675
(2R)-N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125108920
2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30222390

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide (CID 30247873) is N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1ccccc1F)S(C)(=O)=O.
What is the InChIKey of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is WUBCLLDOWODZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O6S2/c1-30-19-9-8-16(24(26)27)12-18(19)23(32(2,28)29)13-20(25)22-10-5-11-31-14-15-6-3-4-7-17(15)21/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 485.56 g/mol, XLogP of 2.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 30247873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).