4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide

C15H15Cl2N3O4S — CID 2860451

IUPAC4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O4S/c16-11-2-5-13(6-3-11)25(23,24)19-9-1-8-18-15-7-4-12(20(21)22)10-14(15)17/h2-7,10,18-19H,1,8-9H2
InChIKeyDGYKHFZEWGHBME-UHFFFAOYSA-N
MW404.28 g/mol
LogP3.68
Rot. Bonds8

About 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide

4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide (PubChem CID 2860451) has the molecular formula C15H15Cl2N3O4S and a molecular weight of 404.28 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
PubChem CID2860451
Molecular FormulaC15H15Cl2N3O4S
Molecular Weight404.28 g/mol
Exact Mass403.02
IUPAC Name4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O4S/c16-11-2-5-13(6-3-11)25(23,24)19-9-1-8-18-15-7-4-12(20(21)22)10-14(15)17/h2-7,10,18-19H,1,8-9H2
InChIKeyDGYKHFZEWGHBME-UHFFFAOYSA-N
XLogP3.68
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 53.68
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

2'-Chloro-4'-nitrobenzenesulfonanilide
CID 231836
N-{3-[(4-nitrophenyl)amino]propyl}benzenesulfonamide
CID 2883302
N-[2-(4-Chloro-2-nitro-phenylamino)-ethyl]-benzenesulfonamide
CID 603755
N-[3-(2-Chloro-4-nitroanilino)-2,2-dimethylpropyl]methanesulfonamide
CID 603979
4-chloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 2846862
N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
CID 2883472
4-chloro-N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2894600
4-chloro-N-(4-nitrophenyl)benzenesulfonamide
CID 3090008
N-[3-(4-Chloro-2-nitroanilino)propyl]benzenesulfonamide
CID 555715
N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2914229
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797
1-(4-Chlorophenyl)sulfonyl-4-(4-nitrophenyl)piperazine
CID 2834841

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide (CID 2860451) is 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide is O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
The InChIKey is DGYKHFZEWGHBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O4S/c16-11-2-5-13(6-3-11)25(23,24)19-9-1-8-18-15-7-4-12(20(21)22)10-14(15)17/h2-7,10,18-19H,1,8-9H2.
What are the key properties of 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide has a molecular weight of 404.28 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide is sourced from PubChem (CID 2860451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).