4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide

C13H18FN3O3S — CID 63962094

IUPAC4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
SMILESCNc1cc(C(=O)NCC(C)CSC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3S/c1-8(7-21-3)6-16-13(18)9-4-11(15-2)10(14)5-12(9)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyJXRHOJYTWTYMHM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.50
Rot. Bonds7

About 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide

4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide (PubChem CID 63962094) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
PubChem CID63962094
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
SMILESCNc1cc(C(=O)NCC(C)CSC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H18FN3O3S/c1-8(7-21-3)6-16-13(18)9-4-11(15-2)10(14)5-12(9)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyJXRHOJYTWTYMHM-UHFFFAOYSA-N
XLogP2.50
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-fluoro-5-(methylamino)-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 62170865
3-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-4-nitrobenzamide
CID 63962522
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
N-(3-amino-3-oxopropyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62168697
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
CID 104699968
N-cyclopropyl-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 55042740
2-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961456
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
4-fluoro-5-(methylamino)-2-nitro-N-pyrimidin-2-ylbenzamide
CID 62172631
N-cyclopropyl-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62168087

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide?
The IUPAC name of 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide (CID 63962094) is 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide?
The canonical SMILES for 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide is CNc1cc(C(=O)NCC(C)CSC)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide?
The InChIKey is JXRHOJYTWTYMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-8(7-21-3)6-16-13(18)9-4-11(15-2)10(14)5-12(9)17(19)20/h4-5,8,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide?
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide has a molecular weight of 315.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 63962094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).