N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

C8H9ClN2O5S — CID 88612890

IUPACN-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(Cl)CCO)c1
InChIInChI=1S/C8H9ClN2O5S/c9-10(4-5-12)17(15,16)8-3-1-2-7(6-8)11(13)14/h1-3,6,12H,4-5H2
InChIKeyNKCHWFYFRADQMK-UHFFFAOYSA-N
MW280.69 g/mol
LogP0.73
Rot. Bonds5

About N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide

N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (PubChem CID 88612890) has the molecular formula C8H9ClN2O5S and a molecular weight of 280.69 g/mol. Its IUPAC name is N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
PubChem CID88612890
Molecular FormulaC8H9ClN2O5S
Molecular Weight280.69 g/mol
Exact Mass279.99
IUPAC NameN-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(Cl)CCO)c1
InChIInChI=1S/C8H9ClN2O5S/c9-10(4-5-12)17(15,16)8-3-1-2-7(6-8)11(13)14/h1-3,6,12H,4-5H2
InChIKeyNKCHWFYFRADQMK-UHFFFAOYSA-N
XLogP0.73
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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

N-(2-hydroxyethyl)-N-(2-methoxyethyl)-3-nitrobenzenesulfonamide
CID 104626174
3-nitrobenzenesulfonic acid
CID 7387
3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoic acid
CID 61008749
azane;3-nitrobenzenesulfonic acid
CID 158094440
6-(3-nitrophenyl)sulfonylhexan-1-ol
CID 178017887
silver 3-nitrobenzenesulfonate
CID 139842266
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
2-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide (CID 88612890) is N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N(Cl)CCO)c1.
What is the InChIKey of N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
The InChIKey is NKCHWFYFRADQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O5S/c9-10(4-5-12)17(15,16)8-3-1-2-7(6-8)11(13)14/h1-3,6,12H,4-5H2.
What are the key properties of N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide?
N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide has a molecular weight of 280.69 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 88612890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).