N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide

C16H14FN3O4S — CID 3603975

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C16H14FN3O4S/c17-12-5-6-14-13(9-12)11(10-18-14)7-8-19-25(23,24)16-4-2-1-3-15(16)20(21)22/h1-6,9-10,18-19H,7-8H2
InChIKeyXRQQEDZXKKCOCD-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 3603975) has the molecular formula C16H14FN3O4S and a molecular weight of 363.37 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID3603975
Molecular FormulaC16H14FN3O4S
Molecular Weight363.37 g/mol
Exact Mass363.07
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C16H14FN3O4S/c17-12-5-6-14-13(9-12)11(10-18-14)7-8-19-25(23,24)16-4-2-1-3-15(16)20(21)22/h1-6,9-10,18-19H,7-8H2
InChIKeyXRQQEDZXKKCOCD-UHFFFAOYSA-N
XLogP2.74
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-(5-fluoro-1H-indol-3-yl)ethyl]-4-iodobenzenesulfonamide
CID 5008232
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide
CID 3161292
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 4997493
N-[(2,5-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3768703
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111972603
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
2,3,4-trifluoro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3776949
4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 58615654
N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2991494
2,6-difluoro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 25035880
2-nitro-N-[2-[6-[2-[(2-nitrophenyl)sulfonylamino]ethyl]-2-pyridinyl]ethyl]benzenesulfonamide
CID 22506600

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide (CID 3603975) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is XRQQEDZXKKCOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4S/c17-12-5-6-14-13(9-12)11(10-18-14)7-8-19-25(23,24)16-4-2-1-3-15(16)20(21)22/h1-6,9-10,18-19H,7-8H2.
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 363.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 3603975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).