2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide

C12H17N3O4S — CID 115729440

IUPAC2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide
SMILESCC(CCNC(=O)c1cccc([N+](=O)[O-])c1N)S(C)=O
InChIInChI=1S/C12H17N3O4S/c1-8(20(2)19)6-7-14-12(16)9-4-3-5-10(11(9)13)15(17)18/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)
InChIKeyUXTZTXDMSNJQSF-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.06
Rot. Bonds6

About 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide

2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide (PubChem CID 115729440) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide
PubChem CID115729440
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide
SMILESCC(CCNC(=O)c1cccc([N+](=O)[O-])c1N)S(C)=O
InChIInChI=1S/C12H17N3O4S/c1-8(20(2)19)6-7-14-12(16)9-4-3-5-10(11(9)13)15(17)18/h3-5,8H,6-7,13H2,1-2H3,(H,14,16)
InChIKeyUXTZTXDMSNJQSF-UHFFFAOYSA-N
XLogP1.06
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.06
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-3-nitro-N-octylbenzamide
CID 115936915
2,3-difluoro-N-(3-methylsulfinylbutyl)benzamide
CID 113262853
2-amino-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827594
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
2-amino-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 112699109
3-amino-N-(3-methylsulfinylbutyl)naphthalene-2-carboxamide
CID 115734819
2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 115678974
2-amino-3-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 115677714
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
2-amino-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103732898
2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
CID 115679021
2-amino-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
CID 119606725

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide (CID 115729440) is 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide is CC(CCNC(=O)c1cccc([N+](=O)[O-])c1N)S(C)=O.
What is the InChIKey of 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide?
The InChIKey is UXTZTXDMSNJQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8(20(2)19)6-7-14-12(16)9-4-3-5-10(11(9)13)15(17)18/h3-5,8H,6-7,13H2,1-2H3,(H,14,16).
What are the key properties of 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide?
2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide has a molecular weight of 299.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylsulfinylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 115729440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).