N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

C16H19N3O6S2 — CID 3384458

IUPACN-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N3O6S2/c1-3-12(2)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/h4-12,17-18H,3H2,1-2H3
InChIKeyMKWHZODOUGSSNZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.47
Rot. Bonds8

About N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide

N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 3384458) has the molecular formula C16H19N3O6S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID3384458
Molecular FormulaC16H19N3O6S2
Molecular Weight413.48 g/mol
Exact Mass413.07
IUPAC NameN-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H19N3O6S2/c1-3-12(2)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/h4-12,17-18H,3H2,1-2H3
InChIKeyMKWHZODOUGSSNZ-UHFFFAOYSA-N
XLogP2.47
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7302026
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
4-chloro-N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7312884
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
4-nitro-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]benzenesulfonamide
CID 95321177
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
N-butan-2-yl-4-hydrazinylbenzenesulfonamide
CID 43454951
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 3384458) is N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is CCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is MKWHZODOUGSSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S2/c1-3-12(2)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/h4-12,17-18H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide?
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 413.48 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 3384458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).