2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide

C12H16FN3O4S — CID 107123362

IUPAC2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
SMILESCC(CCS(C)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O4S/c1-7(5-6-21(2)20)15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyPSLKKPGTLGVRQY-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.20
Rot. Bonds6

About 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide

2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide (PubChem CID 107123362) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
PubChem CID107123362
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
SMILESCC(CCS(C)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16FN3O4S/c1-7(5-6-21(2)20)15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyPSLKKPGTLGVRQY-UHFFFAOYSA-N
XLogP1.20
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 107123180
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219
2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 107123118
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
CID 107123111
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
CID 79757786

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide (CID 107123362) is 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide is CC(CCS(C)=O)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide?
The InChIKey is PSLKKPGTLGVRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-7(5-6-21(2)20)15-12(17)10-8(13)3-4-9(11(10)14)16(18)19/h3-4,7H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide?
2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide has a molecular weight of 317.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107123362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).