3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide

C14H13ClN2O4S — CID 110294516

IUPAC3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H13ClN2O4S/c15-12-2-1-3-14(10-12)22(20,21)16-9-8-11-4-6-13(7-5-11)17(18)19/h1-7,10,16H,8-9H2
InChIKeyXAWLXYVJHZOWCZ-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.77
Rot. Bonds6

About 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide

3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide (PubChem CID 110294516) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
PubChem CID110294516
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C14H13ClN2O4S/c15-12-2-1-3-14(10-12)22(20,21)16-9-8-11-4-6-13(7-5-11)17(18)19/h1-7,10,16H,8-9H2
InChIKeyXAWLXYVJHZOWCZ-UHFFFAOYSA-N
XLogP2.77
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.77
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61017413
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
3-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 30329371
N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110632855
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-3-chlorobenzenesulfonamide
CID 16890345
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
3-chloro-N-[2-(2-hydroxyphenyl)ethyl]benzenesulfonamide
CID 110605350
3-[2-[(3-chlorophenyl)sulfonylamino]ethyl]benzoic acid
CID 174539221
N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 16890287
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide (CID 110294516) is 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide?
The InChIKey is XAWLXYVJHZOWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c15-12-2-1-3-14(10-12)22(20,21)16-9-8-11-4-6-13(7-5-11)17(18)19/h1-7,10,16H,8-9H2.
What are the key properties of 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide?
3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide has a molecular weight of 340.79 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 110294516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).