2-nitro-N-(4-phenylbutyl)benzenesulfonamide

C16H18N2O4S — CID 3720070

IUPAC2-nitro-N-(4-phenylbutyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCc1ccccc1
InChIInChI=1S/C16H18N2O4S/c19-18(20)15-11-4-5-12-16(15)23(21,22)17-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,17H,6-7,10,13H2
InChIKeyRGHVWNHVBIITMM-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.90
Rot. Bonds8

About 2-nitro-N-(4-phenylbutyl)benzenesulfonamide

2-nitro-N-(4-phenylbutyl)benzenesulfonamide (PubChem CID 3720070) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-nitro-N-(4-phenylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(4-phenylbutyl)benzenesulfonamide
PubChem CID3720070
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-nitro-N-(4-phenylbutyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCc1ccccc1
InChIInChI=1S/C16H18N2O4S/c19-18(20)15-11-4-5-12-16(15)23(21,22)17-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,17H,6-7,10,13H2
InChIKeyRGHVWNHVBIITMM-UHFFFAOYSA-N
XLogP2.90
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(4-phenylbutyl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(4-phenylbutyl)benzenesulfonamide (CID 3720070) is 2-nitro-N-(4-phenylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(4-phenylbutyl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(4-phenylbutyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCc1ccccc1.
What is the InChIKey of 2-nitro-N-(4-phenylbutyl)benzenesulfonamide?
The InChIKey is RGHVWNHVBIITMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c19-18(20)15-11-4-5-12-16(15)23(21,22)17-13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12,17H,6-7,10,13H2.
What are the key properties of 2-nitro-N-(4-phenylbutyl)benzenesulfonamide?
2-nitro-N-(4-phenylbutyl)benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(4-phenylbutyl)benzenesulfonamide is sourced from PubChem (CID 3720070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).