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

C15H16ClN3O4S — CID 2883472

IUPACN-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O4S/c16-14-11-12(19(20)21)7-8-15(14)17-9-4-10-18-24(22,23)13-5-2-1-3-6-13/h1-3,5-8,11,17-18H,4,9-10H2
InChIKeyDACOWPQTBNSSGQ-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.03
Rot. Bonds8

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

N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide (PubChem CID 2883472) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
PubChem CID2883472
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC NameN-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1
InChIInChI=1S/C15H16ClN3O4S/c16-14-11-12(19(20)21)7-8-15(14)17-9-4-10-18-24(22,23)13-5-2-1-3-6-13/h1-3,5-8,11,17-18H,4,9-10H2
InChIKeyDACOWPQTBNSSGQ-UHFFFAOYSA-N
XLogP3.03
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.03
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-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
4-chloro-N-{3-[(2-chloro-4-nitrophenyl)amino]propyl}benzenesulfonamide
CID 2860451
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-nitrophenyl)amino]-2,2-dimethylpropyl}methanesulfonamide
CID 603979
4-Chloro-N-[2-(2-nitro-phenylamino)-ethyl]-benzenesulfonamide
CID 2846862
4-chloro-N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2894600
N-[3-(4-Chloro-2-nitro-phenylamino)-propyl]-benzenesulfonamide
CID 555715
N-{2-[(2-chloro-6-nitrophenyl)amino]ethyl}benzenesulfonamide
CID 2914229
1-(3-Chlorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1019725
4-chloro-N-(2-chloro-4-nitrophenyl)benzenesulfonamide
CID 2796797

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide (CID 2883472) is N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide is O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
The InChIKey is DACOWPQTBNSSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c16-14-11-12(19(20)21)7-8-15(14)17-9-4-10-18-24(22,23)13-5-2-1-3-6-13/h1-3,5-8,11,17-18H,4,9-10H2.
What are the key properties of N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide?
N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide has a molecular weight of 369.83 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide is sourced from PubChem (CID 2883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).