N-(2-butylphenyl)-2-nitrobenzenesulfonamide

C16H18N2O4S — CID 22774386

IUPACN-(2-butylphenyl)-2-nitrobenzenesulfonamide
SMILESCCCCc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-2-3-8-13-9-4-5-10-14(13)17-23(21,22)16-12-7-6-11-15(16)18(19)20/h4-7,9-12,17H,2-3,8H2,1H3
InChIKeyFGLOLXPVPYUIKQ-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.74
Rot. Bonds7

About N-(2-butylphenyl)-2-nitrobenzenesulfonamide

N-(2-butylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 22774386) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(2-butylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-butylphenyl)-2-nitrobenzenesulfonamide
PubChem CID22774386
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-(2-butylphenyl)-2-nitrobenzenesulfonamide
SMILESCCCCc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-2-3-8-13-9-4-5-10-14(13)17-23(21,22)16-12-7-6-11-15(16)18(19)20/h4-7,9-12,17H,2-3,8H2,1H3
InChIKeyFGLOLXPVPYUIKQ-UHFFFAOYSA-N
XLogP3.74
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
N-naphthalen-1-yl-2-nitrobenzenesulfonamide
CID 681787
2-methyl-N-(2-propylphenyl)benzenesulfonamide
CID 63000036
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
methyl 2-[(2-butylphenyl)sulfamoyl]benzoate
CID 54336773
N-(2-formylphenyl)-2-nitrobenzenesulfonamide
CID 86621161
N-(2-butylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 22774369
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
1-N,2-N-bis(2-ethylphenyl)benzene-1,2-disulfonamide
CID 25048038

Frequently Asked Questions

What is the IUPAC name of N-(2-butylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-butylphenyl)-2-nitrobenzenesulfonamide (CID 22774386) is N-(2-butylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-butylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-butylphenyl)-2-nitrobenzenesulfonamide is CCCCc1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-butylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is FGLOLXPVPYUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-3-8-13-9-4-5-10-14(13)17-23(21,22)16-12-7-6-11-15(16)18(19)20/h4-7,9-12,17H,2-3,8H2,1H3.
What are the key properties of N-(2-butylphenyl)-2-nitrobenzenesulfonamide?
N-(2-butylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22774386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).