methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate

C13H17FN2O4S — CID 104699968

IUPACmethyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
SMILESCOC(=O)c1cc(NCC(C)CSC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4S/c1-8(7-21-3)6-15-11-4-9(13(17)20-2)10(14)5-12(11)16(18)19/h4-5,8,15H,6-7H2,1-3H3
InChIKeyQGWQEKQGTVYWBU-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.93
Rot. Bonds7

About methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate

methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate (PubChem CID 104699968) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
PubChem CID104699968
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate
SMILESCOC(=O)c1cc(NCC(C)CSC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H17FN2O4S/c1-8(7-21-3)6-15-11-4-9(13(17)20-2)10(14)5-12(11)16(18)19/h4-5,8,15H,6-7H2,1-3H3
InChIKeyQGWQEKQGTVYWBU-UHFFFAOYSA-N
XLogP2.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-fluoro-5-(2-methylpropylamino)-4-nitrobenzoate
CID 113442881
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 5-(2-ethoxyethylamino)-2-fluoro-4-nitrobenzoate
CID 104699721
4-fluoro-5-(methylamino)-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzamide
CID 63962094
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate (CID 104699968) is methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate is COC(=O)c1cc(NCC(C)CSC)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate?
The InChIKey is QGWQEKQGTVYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-8(7-21-3)6-15-11-4-9(13(17)20-2)10(14)5-12(11)16(18)19/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate?
methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate has a molecular weight of 316.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzoate is sourced from PubChem (CID 104699968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).