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

C10H13ClN2O5S — CID 43591364

IUPAC4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-2-18-6-5-12-19(16,17)8-3-4-9(11)10(7-8)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyCZERYDDFRSWZAJ-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.56
Rot. Bonds7

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

4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide (PubChem CID 43591364) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
PubChem CID43591364
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
SMILESCCOCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O5S/c1-2-18-6-5-12-19(16,17)8-3-4-9(11)10(7-8)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyCZERYDDFRSWZAJ-UHFFFAOYSA-N
XLogP1.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-(2-ethoxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 114941710
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzenesulfonamide
CID 40559388
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
4-chloro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034448
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide (CID 43591364) is 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide is CCOCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide?
The InChIKey is CZERYDDFRSWZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-2-18-6-5-12-19(16,17)8-3-4-9(11)10(7-8)13(14)15/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide?
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43591364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).