4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol

C11H14N4O4S — CID 142947198

IUPAC4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol
SMILESCC(O)CC(C)NSc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H14N4O4S/c1-6(5-7(2)16)14-20-9-4-3-8(15(17)18)10-11(9)13-19-12-10/h3-4,6-7,14,16H,5H2,1-2H3
InChIKeyUEUPTTBETGMTKK-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.89
Rot. Bonds6

About 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol

4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol (PubChem CID 142947198) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol.

Molecular Properties

Compound Name4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol
PubChem CID142947198
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol
SMILESCC(O)CC(C)NSc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C11H14N4O4S/c1-6(5-7(2)16)14-20-9-4-3-8(15(17)18)10-11(9)13-19-12-10/h3-4,6-7,14,16H,5H2,1-2H3
InChIKeyUEUPTTBETGMTKK-UHFFFAOYSA-N
XLogP1.89
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-2,1,3-benzoxadiazole
CID 71764177
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826
(2R,3S)-3-hydroxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 101370134
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N,N-diethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 2836612
2-methyl-6-(4-nitro-2,1,3-benzoxadiazol-7-yl)hexan-3-one
CID 159823876
3-[ethyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62826369
N-hexan-3-yl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 55030968
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
4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide
CID 71818250

Frequently Asked Questions

What is the IUPAC name of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol?
The IUPAC name of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol (CID 142947198) is 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol.
What is the SMILES notation for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol?
The canonical SMILES for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol is CC(O)CC(C)NSc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol?
The InChIKey is UEUPTTBETGMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-6(5-7(2)16)14-20-9-4-3-8(15(17)18)10-11(9)13-19-12-10/h3-4,6-7,14,16H,5H2,1-2H3.
What are the key properties of 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol?
4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol has a molecular weight of 298.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanylamino]pentan-2-ol is sourced from PubChem (CID 142947198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).