2-nitro-N-phenyl-N-propylbenzenesulfonamide

C15H16N2O4S — CID 167167551

IUPAC2-nitro-N-phenyl-N-propylbenzenesulfonamide
SMILESCCCN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-2-12-16(13-8-4-3-5-9-13)22(20,21)15-11-7-6-10-14(15)17(18)19/h3-11H,2,12H2,1H3
InChIKeyGKCIGYVEZISPQT-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.20
Rot. Bonds6

About 2-nitro-N-phenyl-N-propylbenzenesulfonamide

2-nitro-N-phenyl-N-propylbenzenesulfonamide (PubChem CID 167167551) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-nitro-N-phenyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-phenyl-N-propylbenzenesulfonamide
PubChem CID167167551
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-nitro-N-phenyl-N-propylbenzenesulfonamide
SMILESCCCN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4S/c1-2-12-16(13-8-4-3-5-9-13)22(20,21)15-11-7-6-10-14(15)17(18)19/h3-11H,2,12H2,1H3
InChIKeyGKCIGYVEZISPQT-UHFFFAOYSA-N
XLogP3.20
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
2-nitro-N-[2-(oxiran-2-yl)ethyl]-N-phenylbenzenesulfonamide
CID 58097192
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
3-(4-chloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50890349
2-nitro-N-[[(2R)-oxiran-2-yl]methyl]-N-phenylbenzenesulfonamide
CID 847208
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687
N-[[2-[3-(dimethylamino)propoxy]phenyl]methyl]-2-nitro-N-phenylbenzenesulfonamide
CID 22276360
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-phenyl-N-propylbenzenesulfonamide?
The IUPAC name of 2-nitro-N-phenyl-N-propylbenzenesulfonamide (CID 167167551) is 2-nitro-N-phenyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-nitro-N-phenyl-N-propylbenzenesulfonamide?
The canonical SMILES for 2-nitro-N-phenyl-N-propylbenzenesulfonamide is CCCN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-phenyl-N-propylbenzenesulfonamide?
The InChIKey is GKCIGYVEZISPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-2-12-16(13-8-4-3-5-9-13)22(20,21)15-11-7-6-10-14(15)17(18)19/h3-11H,2,12H2,1H3.
What are the key properties of 2-nitro-N-phenyl-N-propylbenzenesulfonamide?
2-nitro-N-phenyl-N-propylbenzenesulfonamide has a molecular weight of 320.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-phenyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 167167551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).