4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide

C8H8Cl2N2O4S — CID 61288897

IUPAC4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCCl)ccc1Cl
InChIInChI=1S/C8H8Cl2N2O4S/c9-3-4-11-17(15,16)6-1-2-7(10)8(5-6)12(13)14/h1-2,5,11H,3-4H2
InChIKeyDPSOLXCRCRHIPU-UHFFFAOYSA-N
MW299.14 g/mol
LogP1.77
Rot. Bonds5

About 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide

4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide (PubChem CID 61288897) has the molecular formula C8H8Cl2N2O4S and a molecular weight of 299.14 g/mol. Its IUPAC name is 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
PubChem CID61288897
Molecular FormulaC8H8Cl2N2O4S
Molecular Weight299.14 g/mol
Exact Mass297.96
IUPAC Name4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCCCl)ccc1Cl
InChIInChI=1S/C8H8Cl2N2O4S/c9-3-4-11-17(15,16)6-1-2-7(10)8(5-6)12(13)14/h1-2,5,11H,3-4H2
InChIKeyDPSOLXCRCRHIPU-UHFFFAOYSA-N
XLogP1.77
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
CID 40559388
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
4-[[(4-chloro-3-nitrophenyl)sulfonylamino]methyl]benzamide
CID 108783391
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide (CID 61288897) is 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCCCl)ccc1Cl.
What is the InChIKey of 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide?
The InChIKey is DPSOLXCRCRHIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O4S/c9-3-4-11-17(15,16)6-1-2-7(10)8(5-6)12(13)14/h1-2,5,11H,3-4H2.
What are the key properties of 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide has a molecular weight of 299.14 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 61288897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).