4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide

C17H20N2O5S — CID 19169192

IUPAC4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
SMILESCCCCCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O5S/c1-2-3-4-13-24-16-9-5-14(6-10-16)18-25(22,23)17-11-7-15(8-12-17)19(20)21/h5-12,18H,2-4,13H2,1H3
InChIKeyNYBHFUBRXAHQBO-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.96
Rot. Bonds9

About 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide

4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide (PubChem CID 19169192) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
PubChem CID19169192
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
SMILESCCCCCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H20N2O5S/c1-2-3-4-13-24-16-9-5-14(6-10-16)18-25(22,23)17-11-7-15(8-12-17)19(20)21/h5-12,18H,2-4,13H2,1H3
InChIKeyNYBHFUBRXAHQBO-UHFFFAOYSA-N
XLogP3.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide
CID 91704313
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
1-nitro-4-octadecoxybenzene
CID 4258205
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
4-nitro-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 1379163
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
N-(3,4-dihydroxyphenyl)-4-octadecoxybenzenesulfonamide
CID 71344674

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide (CID 19169192) is 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide is CCCCCOc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide?
The InChIKey is NYBHFUBRXAHQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-2-3-4-13-24-16-9-5-14(6-10-16)18-25(22,23)17-11-7-15(8-12-17)19(20)21/h5-12,18H,2-4,13H2,1H3.
What are the key properties of 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide?
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 19169192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).