2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide

C17H18FN3O3S — CID 87020745

IUPAC2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S/c1-19-17(22)15-11-13(21(23)24)5-8-16(15)20-9-2-10-25-14-6-3-12(18)4-7-14/h3-8,11,20H,2,9-10H2,1H3,(H,19,22)
InChIKeyXZZWKGSGXMYUHG-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.69
Rot. Bonds8

About 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide

2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide (PubChem CID 87020745) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide
PubChem CID87020745
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1NCCCSc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O3S/c1-19-17(22)15-11-13(21(23)24)5-8-16(15)20-9-2-10-25-14-6-3-12(18)4-7-14/h3-8,11,20H,2,9-10H2,1H3,(H,19,22)
InChIKeyXZZWKGSGXMYUHG-UHFFFAOYSA-N
XLogP3.69
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-fluorobenzoyl)amino]ethylamino]-N-methyl-5-nitrobenzamide
CID 86839616
4-[2-(methylcarbamoyl)-4-nitroanilino]butanoic acid
CID 122058634
2-fluoro-5-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 23152090
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-[(4-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 87020741
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
2-[3-(2-fluoro-4-nitroanilino)propoxy]ethanol
CID 113362585
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
2-[(3-fluoro-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 87020986
N-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-5-nitrobenzamide
CID 133305971
2-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 174970161

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide (CID 87020745) is 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1NCCCSc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide?
The InChIKey is XZZWKGSGXMYUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-19-17(22)15-11-13(21(23)24)5-8-16(15)20-9-2-10-25-14-6-3-12(18)4-7-14/h3-8,11,20H,2,9-10H2,1H3,(H,19,22).
What are the key properties of 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide?
2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide has a molecular weight of 363.41 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)sulfanylpropylamino]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 87020745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).