N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C11H14N4O4S — CID 115715813

IUPACN-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(CCNc1ccc([N+](=O)[O-])c2nonc12)S(C)=O
InChIInChI=1S/C11H14N4O4S/c1-7(20(2)18)5-6-12-8-3-4-9(15(16)17)11-10(8)13-19-14-11/h3-4,7,12H,5-6H2,1-2H3
InChIKeyBORXHTLPWIAGNE-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.70
Rot. Bonds6

About N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 115715813) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID115715813
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC NameN-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCC(CCNc1ccc([N+](=O)[O-])c2nonc12)S(C)=O
InChIInChI=1S/C11H14N4O4S/c1-7(20(2)18)5-6-12-8-3-4-9(15(16)17)11-10(8)13-19-14-11/h3-4,7,12H,5-6H2,1-2H3
InChIKeyBORXHTLPWIAGNE-UHFFFAOYSA-N
XLogP1.70
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
1-N-(4-nitro-2,1,3-benzoxadiazol-7-yl)butane-1,2-diamine
CID 55228961
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 115715813) is N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CC(CCNc1ccc([N+](=O)[O-])c2nonc12)S(C)=O.
What is the InChIKey of N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is BORXHTLPWIAGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-7(20(2)18)5-6-12-8-3-4-9(15(16)17)11-10(8)13-19-14-11/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 298.32 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylbutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 115715813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).