3-[1-(4-nitroanilino)ethyl]benzenesulfonamide

C14H15N3O4S — CID 78814728

IUPAC3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H15N3O4S/c1-10(11-3-2-4-14(9-11)22(15,20)21)16-12-5-7-13(8-6-12)17(18)19/h2-10,16H,1H3,(H2,15,20,21)
InChIKeyYPLZAEHPPVUZCJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.42
Rot. Bonds5

About 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide

3-[1-(4-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 78814728) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
PubChem CID78814728
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C14H15N3O4S/c1-10(11-3-2-4-14(9-11)22(15,20)21)16-12-5-7-13(8-6-12)17(18)19/h2-10,16H,1H3,(H2,15,20,21)
InChIKeyYPLZAEHPPVUZCJ-UHFFFAOYSA-N
XLogP2.42
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(3,4-dimethylanilino)ethyl]benzenesulfonamide
CID 43761911
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
3-[1-(3-fluoroanilino)ethyl]benzenesulfonamide
CID 43762132
3-[1-[(6-cyano-3-pyridinyl)amino]ethyl]benzenesulfonamide
CID 133358707
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3-[1-(3-ethylanilino)ethyl]benzenesulfonamide
CID 43765077
3-[1-(3-ethynylanilino)ethyl]benzenesulfonamide
CID 43755444
4-nitro-N-[(1R)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]aniline
CID 95971415
3-[1-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 43232021
3-[1-(2,6-difluoroanilino)ethyl]benzenesulfonamide
CID 43773070
N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 43297372
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide (CID 78814728) is 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide is CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is YPLZAEHPPVUZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-10(11-3-2-4-14(9-11)22(15,20)21)16-12-5-7-13(8-6-12)17(18)19/h2-10,16H,1H3,(H2,15,20,21).
What are the key properties of 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide?
3-[1-(4-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 321.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 78814728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).