2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide

C10H13ClN2O4S — CID 5019416

IUPAC2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)10-7-8(13(14)15)5-6-9(10)11/h5-7H,3-4H2,1-2H3
InChIKeyWXIUJTBQHFXCLZ-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.28
Rot. Bonds5

About 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide

2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide (PubChem CID 5019416) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide
PubChem CID5019416
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)10-7-8(13(14)15)5-6-9(10)11/h5-7H,3-4H2,1-2H3
InChIKeyWXIUJTBQHFXCLZ-UHFFFAOYSA-N
XLogP2.28
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Chloro-3-nitrobenzenesulfonamide
CID 7324
2-Chloro-5-nitrobenzenesulfonic acid
CID 7310
2-Chloro-5-nitrobenzenesulfonamide
CID 66784
2-Chloro-5-nitrobenzenesulfonyl chloride
CID 20630
Benzenesulfonamide, 4-chloro-N-methyl-3-nitro-
CID 67301
Benzenesulfonamide, 4-chloro-N,N-dimethyl-3-nitro-
CID 67300
4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
CID 2833646
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine
CID 2842419
2-Chloro-5-nitrobenzenesulphinic acid
CID 111523
Benzenesulfonic acid, 2-chloro-5-nitro-, sodium salt (1:1)
CID 70350
4-Chloro-N-isopropyl-3-nitrobenzenesulfonamide
CID 66780
1-({2-Chloro-5-nitrophenyl}sulfonyl)azepane
CID 7738112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide (CID 5019416) is 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide?
The InChIKey is WXIUJTBQHFXCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)10-7-8(13(14)15)5-6-9(10)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide?
2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide has a molecular weight of 292.74 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 5019416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).