4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide

C14H11Cl3N2O6S — CID 139638251

IUPAC4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCCO
InChIInChI=1S/C14H11Cl3N2O6S/c15-9-6-11(17)12(7-10(9)16)18-26(23,24)8-1-2-14(25-4-3-20)13(5-8)19(21)22/h1-2,5-7,18,20H,3-4H2
InChIKeyIMOQIFMYCOLKQE-UHFFFAOYSA-N
MW441.68 g/mol
LogP3.73
Rot. Bonds7

About 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide

4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide (PubChem CID 139638251) has the molecular formula C14H11Cl3N2O6S and a molecular weight of 441.68 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
PubChem CID139638251
Molecular FormulaC14H11Cl3N2O6S
Molecular Weight441.68 g/mol
Exact Mass439.94
IUPAC Name4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCCO
InChIInChI=1S/C14H11Cl3N2O6S/c15-9-6-11(17)12(7-10(9)16)18-26(23,24)8-1-2-14(25-4-3-20)13(5-8)19(21)22/h1-2,5-7,18,20H,3-4H2
InChIKeyIMOQIFMYCOLKQE-UHFFFAOYSA-N
XLogP3.73
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.68
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
3,4-dichloro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 4693261
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
2-[(4-chloro-3-nitrophenyl)sulfonylamino]-5-methoxy-4-(2-methoxyethoxy)benzoic acid
CID 24580523
4-(4-fluorophenyl)-N-[4-(3-hydroxypropoxy)-3-nitrophenyl]sulfonylbenzamide
CID 22730001
3-fluoro-4-methoxy-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 112811750
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
1-[4-[2-(2-chlorophenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 3412411
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 121315036
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
N-(2,3-dichlorophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 3322444

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
The IUPAC name of 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide (CID 139638251) is 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
The canonical SMILES for 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1OCCO.
What is the InChIKey of 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
The InChIKey is IMOQIFMYCOLKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O6S/c15-9-6-11(17)12(7-10(9)16)18-26(23,24)8-1-2-14(25-4-3-20)13(5-8)19(21)22/h1-2,5-7,18,20H,3-4H2.
What are the key properties of 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide?
4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide has a molecular weight of 441.68 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-3-nitro-N-(2,4,5-trichlorophenyl)benzenesulfonamide is sourced from PubChem (CID 139638251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).