N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

C20H24FN3O5S2 — CID 30254605

IUPACN-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24FN3O5S2/c1-15-4-9-18(24(26)27)12-19(15)23(31(2,28)29)13-20(25)22-10-3-11-30-14-16-5-7-17(21)8-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyPYLUSQCPFDYWIO-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.25
Rot. Bonds11

About N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 30254605) has the molecular formula C20H24FN3O5S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID30254605
Molecular FormulaC20H24FN3O5S2
Molecular Weight469.56 g/mol
Exact Mass469.11
IUPAC NameN-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C20H24FN3O5S2/c1-15-4-9-18(24(26)27)12-19(15)23(31(2,28)29)13-20(25)22-10-3-11-30-14-16-5-7-17(21)8-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyPYLUSQCPFDYWIO-UHFFFAOYSA-N
XLogP3.25
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30221731
N-(3-methoxypropyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280945
N-(4-fluorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
CID 53280872
2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30247845
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 30247873
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30207040
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 100712948
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132681324
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047683
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30220425
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-propan-2-ylacetamide
CID 19061940
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (CID 30254605) is N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCSCc1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is PYLUSQCPFDYWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S2/c1-15-4-9-18(24(26)27)12-19(15)23(31(2,28)29)13-20(25)22-10-3-11-30-14-16-5-7-17(21)8-6-16/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 469.56 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 30254605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).