4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide

C14H14ClN3O4S — CID 2846862

IUPAC4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O4S/c15-11-5-7-12(8-6-11)23(21,22)17-10-9-16-13-3-1-2-4-14(13)18(19)20/h1-8,16-17H,9-10H2
InChIKeyOSYJXEWNKBBMFG-UHFFFAOYSA-N
MW355.80 g/mol
LogP2.64
Rot. Bonds7

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

4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 2846862) has the molecular formula C14H14ClN3O4S and a molecular weight of 355.80 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
PubChem CID2846862
Molecular FormulaC14H14ClN3O4S
Molecular Weight355.80 g/mol
Exact Mass355.04
IUPAC Name4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O4S/c15-11-5-7-12(8-6-11)23(21,22)17-10-9-16-13-3-1-2-4-14(13)18(19)20/h1-8,16-17H,9-10H2
InChIKeyOSYJXEWNKBBMFG-UHFFFAOYSA-N
XLogP2.64
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
CID 2860451
4-chloro-N-[4-[2-nitro-4-(trifluoromethyl)anilino]butyl]benzenesulfonamide
CID 2894591
n-{[(4-Chlorophenyl)sulfanyl]methyl}-2-nitroaniline
CID 248768
N-[2-(4-Chloro-2-nitro-phenylamino)-ethyl]-benzenesulfonamide
CID 603755
N-[3-(4-Chloro-2-nitro-phenylamino)-propyl]-methanesulfonamide
CID 604059
N-{2-[(5-chloro-2-nitrophenyl)amino]ethyl}methanesulfonamide
CID 2883355
N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
CID 2883472
4-chloro-N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2894600
N-[3-(4-Chloro-2-nitroanilino)propyl]benzenesulfonamide
CID 555715
N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2914229
N-{3-[(2-chloro-6-nitrophenyl)amino]propyl}methanesulfonamide
CID 3138170

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide (CID 2846862) is 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is OSYJXEWNKBBMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S/c15-11-5-7-12(8-6-11)23(21,22)17-10-9-16-13-3-1-2-4-14(13)18(19)20/h1-8,16-17H,9-10H2.
What are the key properties of 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 355.80 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 2846862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).