2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide

C10H14N4O8S — CID 21147507

IUPAC2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1N(CCO)CCO
InChIInChI=1S/C10H14N4O8S/c11-23(21,22)8-2-1-7(13(17)18)9(14(19)20)10(8)12(3-5-15)4-6-16/h1-2,15-16H,3-6H2,(H2,11,21,22)
InChIKeyZNVOMTIHLOQRBI-UHFFFAOYSA-N
MW350.31 g/mol
LogP-1.06
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide

2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide (PubChem CID 21147507) has the molecular formula C10H14N4O8S and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide
PubChem CID21147507
Molecular FormulaC10H14N4O8S
Molecular Weight350.31 g/mol
Exact Mass350.05
IUPAC Name2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1N(CCO)CCO
InChIInChI=1S/C10H14N4O8S/c11-23(21,22)8-2-1-7(13(17)18)9(14(19)20)10(8)12(3-5-15)4-6-16/h1-2,15-16H,3-6H2,(H2,11,21,22)
InChIKeyZNVOMTIHLOQRBI-UHFFFAOYSA-N
XLogP-1.06
TPSA190.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
5-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 107485920
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol
CID 71845215
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982
CID 173354294
CID 173354294
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
2-[(6-hydrazinyl-3-nitro-2-pyridinyl)-(2-hydroxyethyl)amino]ethanol
CID 80898902
4-amino-N-cyclobutyl-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 102870273
2-[(6-amino-3-nitro-2-pyridinyl)-ethylamino]ethanol
CID 80790273
5-[(dimethylamino)methyl]-2-nitrobenzenesulfonamide
CID 177043028
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide (CID 21147507) is 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1N(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide?
The InChIKey is ZNVOMTIHLOQRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O8S/c11-23(21,22)8-2-1-7(13(17)18)9(14(19)20)10(8)12(3-5-15)4-6-16/h1-2,15-16H,3-6H2,(H2,11,21,22).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide?
2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide has a molecular weight of 350.31 g/mol, XLogP of -1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-3,4-dinitrobenzenesulfonamide is sourced from PubChem (CID 21147507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).