N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

C16H19N3O6S2 — CID 4294887

IUPACN-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N3O6S2/c1-2-3-12-17-26(22,23)15-8-4-13(5-9-15)18-27(24,25)16-10-6-14(7-11-16)19(20)21/h4-11,17-18H,2-3,12H2,1H3
InChIKeyHYUCOCLJUKZJLD-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.47
Rot. Bonds9

About N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 4294887) has the molecular formula C16H19N3O6S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID4294887
Molecular FormulaC16H19N3O6S2
Molecular Weight413.48 g/mol
Exact Mass413.07
IUPAC NameN-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N3O6S2/c1-2-3-12-17-26(22,23)15-8-4-13(5-9-15)18-27(24,25)16-10-6-14(7-11-16)19(20)21/h4-11,17-18H,2-3,12H2,1H3
InChIKeyHYUCOCLJUKZJLD-UHFFFAOYSA-N
XLogP2.47
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-[4-(butylsulfamoyl)phenyl]-3,5-dinitrobenzamide
CID 5052998
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
[4-(butylsulfamoyl)phenyl] 4-nitrobenzoate
CID 139645110
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
N-(4-bromohexyl)-4-nitrobenzenesulfonamide
CID 162408546
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 4294887) is N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is HYUCOCLJUKZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S2/c1-2-3-12-17-26(22,23)15-8-4-13(5-9-15)18-27(24,25)16-10-6-14(7-11-16)19(20)21/h4-11,17-18H,2-3,12H2,1H3.
What are the key properties of N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 413.48 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 4294887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).