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

C15H17N3O4S — CID 2883302

IUPACN-[3-(4-nitroanilino)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17N3O4S/c19-18(20)14-9-7-13(8-10-14)16-11-4-12-17-23(21,22)15-5-2-1-3-6-15/h1-3,5-10,16-17H,4,11-12H2
InChIKeyYSVVNZDXGKELPV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.38
Rot. Bonds8

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

N-[3-(4-nitroanilino)propyl]benzenesulfonamide (PubChem CID 2883302) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[3-(4-nitroanilino)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-nitroanilino)propyl]benzenesulfonamide
PubChem CID2883302
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC NameN-[3-(4-nitroanilino)propyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17N3O4S/c19-18(20)14-9-7-13(8-10-14)16-11-4-12-17-23(21,22)15-5-2-1-3-6-15/h1-3,5-10,16-17H,4,11-12H2
InChIKeyYSVVNZDXGKELPV-UHFFFAOYSA-N
XLogP2.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.38
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

Sulfanitran
CID 5334
2-(4-Aminoanilino)-5-nitrobenzenesulphonic acid
CID 3265240
4-amino-N-ethyl-N-phenylbenzenesulfonamide
CID 833589
4'-Nitrobenzenesulfonanilide
CID 231837
4-(4-Benzenesulfonamidophenyl)piperazine
CID 11849789
N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 459019
Benzenesulfonamide, 2-amino-N-ethyl-5-nitro-N-phenyl-
CID 67001
4-amino-N-(4-nitrophenyl)benzenesulfonamide
CID 311763
4-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 2969582
4-chloro-N-[3-(2-chloro-4-nitroanilino)propyl]benzenesulfonamide
CID 2860451
1-(Benzenesulfonyl)-4-(4-nitrophenyl)piperazine
CID 3113458
2-(Hexylamino)-5-nitrobenzenesulfonamide
CID 44586645

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-nitroanilino)propyl]benzenesulfonamide?
The IUPAC name of N-[3-(4-nitroanilino)propyl]benzenesulfonamide (CID 2883302) is N-[3-(4-nitroanilino)propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(4-nitroanilino)propyl]benzenesulfonamide?
The canonical SMILES for N-[3-(4-nitroanilino)propyl]benzenesulfonamide is O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-(4-nitroanilino)propyl]benzenesulfonamide?
The InChIKey is YSVVNZDXGKELPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c19-18(20)14-9-7-13(8-10-14)16-11-4-12-17-23(21,22)15-5-2-1-3-6-15/h1-3,5-10,16-17H,4,11-12H2.
What are the key properties of N-[3-(4-nitroanilino)propyl]benzenesulfonamide?
N-[3-(4-nitroanilino)propyl]benzenesulfonamide has a molecular weight of 335.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-nitroanilino)propyl]benzenesulfonamide is sourced from PubChem (CID 2883302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).