5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide

C14H15N3O4S — CID 44586739

IUPAC5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O)c1ccccc1
InChIInChI=1S/C14H15N3O4S/c1-10(11-5-3-2-4-6-11)16-13-8-7-12(17(18)19)9-14(13)22(15,20)21/h2-10,16H,1H3,(H2,15,20,21)/t10-/m1/s1
InChIKeyPTQWEICYVNJUTJ-SNVBAGLBSA-N
MW321.36 g/mol
LogP2.42
Rot. Bonds5

About 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide

5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide (PubChem CID 44586739) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
PubChem CID44586739
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O)c1ccccc1
InChIInChI=1S/C14H15N3O4S/c1-10(11-5-3-2-4-6-11)16-13-8-7-12(17(18)19)9-14(13)22(15,20)21/h2-10,16H,1H3,(H2,15,20,21)/t10-/m1/s1
InChIKeyPTQWEICYVNJUTJ-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
The IUPAC name of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide (CID 44586739) is 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
The canonical SMILES for 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide is C[C@@H](Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O)c1ccccc1.
What is the InChIKey of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
The InChIKey is PTQWEICYVNJUTJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-10(11-5-3-2-4-6-11)16-13-8-7-12(17(18)19)9-14(13)22(15,20)21/h2-10,16H,1H3,(H2,15,20,21)/t10-/m1/s1.
What are the key properties of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide?
5-nitro-2-[[(1R)-1-phenylethyl]amino]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 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzenesulfonamide is sourced from PubChem (CID 44586739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).