2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol

C14H19N5O6S — CID 3783466

IUPAC2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc(N(C)C2CCS(=O)(=O)C2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O6S/c1-17(4-5-20)11-7-10(18(2)9-3-6-26(23,24)8-9)12-13(16-25-15-12)14(11)19(21)22/h7,9,20H,3-6,8H2,1-2H3
InChIKeyVVTIPKCISVODNI-UHFFFAOYSA-N
MW385.40 g/mol
LogP0.18
Rot. Bonds6

About 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol

2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (PubChem CID 3783466) has the molecular formula C14H19N5O6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
PubChem CID3783466
Molecular FormulaC14H19N5O6S
Molecular Weight385.40 g/mol
Exact Mass385.11
IUPAC Name2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
SMILESCN(CCO)c1cc(N(C)C2CCS(=O)(=O)C2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C14H19N5O6S/c1-17(4-5-20)11-7-10(18(2)9-3-6-26(23,24)8-9)12-13(16-25-15-12)14(11)19(21)22/h7,9,20H,3-6,8H2,1-2H3
InChIKeyVVTIPKCISVODNI-UHFFFAOYSA-N
XLogP0.18
TPSA142.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol with MolForge

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Related Compounds

3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
CID 3809530
2-[[7-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 4315543
6-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 62101682
2-[cyclobutyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 102870203
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24682203
(1R)-1-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103941559
3-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzamide
CID 115548590
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
N-cyclohexyl-N-methyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3714760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-4-nitrobenzamide
CID 7064223
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-3-amine
CID 104531579

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The IUPAC name of 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol (CID 3783466) is 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is CN(CCO)c1cc(N(C)C2CCS(=O)(=O)C2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
The InChIKey is VVTIPKCISVODNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O6S/c1-17(4-5-20)11-7-10(18(2)9-3-6-26(23,24)8-9)12-13(16-25-15-12)14(11)19(21)22/h7,9,20H,3-6,8H2,1-2H3.
What are the key properties of 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol?
2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol has a molecular weight of 385.40 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(1,1-dioxothiolan-3-yl)-methylamino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol is sourced from PubChem (CID 3783466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).